ISDA: 5FHW

HFW
K

Structural Complex

Chemical ID: HFW

IUPAC Name: Dawson-type polyoxometalate

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: Hf O61 P2 W17

Molecular weight: 4341.681

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	Polycyclic part contains more than 20 rings!

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O2)O[W]2%13(=O)(O3)O[W]3%14%15(=O)O[W]%16%17%18(=O)O[W]%19%20%21(=O)O[W]%22%23(=O)(O[W]%24%25(=O)(O[Hf]%26%27O[W]%28%29(=O)(O%24)O[W]%24%30(=O)(O[W]%31(=O)(O%26)(O[W](=O)(O%27)(O%22)(O2)O%23P(O%21[W](=O)(O%19)(O[W](=O)(O8)(O%16)(O6)O%18P(O%12%10)(O%13%15)=O47[W](=O)(O1)(O5)(O3)O%17)(O%28)O%24)(=O%25%29)O%31%30)O%11)O9)O%20)O%14
InChI	InChI	1.06	InChI=1S/Hf.2O4P.53O.17W/c;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKey	InChI	1.06	KPEIZSMVVJMDHP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=[W]123O[Hf]45O[W]67(=O)(O[P@]89=[O]%10[W]%11%12(=O)(O4)O[W]%13(=O)(O[W]%14%15(=O)O[W]%16%17(=O)O[W]%18%19%20(=O)O[P@]%21%22=[O]%23[W]%24(=O)(O%14)(O%16)O[W]%25(=O)(O%18)O[W](=O)(O%21)(O[W]%26(=O)(O1)O[W](=O)(O%22)(O%15)(O6)O[W]%23(=O)(O%26)(O%25)O%24)(O%19)O[W]%27(=O)(O8)(O2)O[W](=O)(O%20)(O[W](=O)(O9)(O%13)(O%17)O%11)O[W]%10(=O)(O5)(O%27)O%12)O7)O3
SMILES	CACTVS	3.385	O=[W]123O[Hf]45O[W]67(=O)(O[P]89=[O]%10[W]%11%12(=O)(O4)O[W]%13(=O)(O[W]%14%15(=O)O[W]%16%17(=O)O[W]%18%19%20(=O)O[P]%21%22=[O]%23[W]%24(=O)(O%14)(O%16)O[W]%25(=O)(O%18)O[W](=O)(O%21)(O[W]%26(=O)(O1)O[W](=O)(O%22)(O%15)(O6)O[W]%23(=O)(O%26)(O%25)O%24)(O%19)O[W]%27(=O)(O8)(O2)O[W](=O)(O%20)(O[W](=O)(O9)(O%13)(O%17)O%11)O[W]%10(=O)(O5)(O%27)O%12)O7)O3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	O=[W]1234O[Hf]56O[W]78(=O)(O1)O2=P91O2[W]%10%11(=O)(O5)O[W]5%12(=O)(O6)O9[W]6(=O)(O7)(O5)O[W]57(=O)(O8)O1[W]1(=O)(O3)(O5)O[W]2(=O)(O4)(O%10)O[W]234(=O)O[W]58(=O)(O%11)O2P29=O%10%11[W]%13%14(=O)(O5)O[W]5(=O)(O%12)(O8)O2[W]2(=O)(O6)(O5)O[W]56(=O)(O7)O9[W](=O)(O1)(O3)(O5)O[W]%10(=O)(O4)(O%13)O[W]%11(=O)(O2)(O6)O%14
SMILES	OpenEye OEToolkits	3.1.0.0	O=[W]1234O[Hf]56O[W]78(=O)(O1)O2=P91O2[W]%10%11(=O)(O5)O[W]5%12(=O)(O6)O9[W]6(=O)(O7)(O5)O[W]57(=O)(O8)O1[W]1(=O)(O3)(O5)O[W]2(=O)(O4)(O%10)O[W]234(=O)O[W]58(=O)(O%11)O2P29=O%10%11[W]%13%14(=O)(O5)O[W]5(=O)(O%12)(O8)O2[W]2(=O)(O6)(O5)O[W]56(=O)(O7)O9[W](=O)(O1)(O3)(O5)O[W]%10(=O)(O4)(O%13)O[W]%11(=O)(O2)(O6)O%14