ISDA: 3W8O

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WPC

IUPAC Name: [29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)-c1nc3c4ccccc4c4nc5[n]6->[Fe@SP1]7(<-[n]1c-2nc1c2ccccc2c(nc6-c2ccccc2-5)[n-]->71)<-[n-]34

InChI: InChI=1S/C32H16N8.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-4;+2

InChI Key: VEXCTTXOEYNEOO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C32 H16 Fe N8

Molecular weight: 568.368

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 41

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1=C5c%12c(C=4N=C8c%11ccccc%11C7=NC%10=[N+]6C(=Nc3n(c1c2ccccc23)[Fe]6([N+]=45)N78)c9ccccc9%10)cccc%12
InChI	InChI	1.03	InChI=1S/C32H16N8.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+4
InChIKey	InChI	1.03	OZJJLOPWWRQASN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	c1ccc2c(c1)C3=NC4=[N@@+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N@+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12
SMILES	CACTVS	3.370	c1ccc2c(c1)C3=NC4=[N+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3nc-4[n+]5c(nc6c7ccccc7c8n6[Fe]59n3c2nc-1[n+]9c(n8)-c2c1cccc2)-c1c4cccc1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3nc-4[n+]5c(nc6c7ccccc7c8n6[Fe]59n3c2nc-1[n+]9c(n8)-c2c1cccc2)-c1c4cccc1

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