ISDA: 1I53

CU
FYT

Structural Complex

Chemical ID: FYT

IUPAC Name: Re-tricarbonxyl-diimine

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C17 H12 N2 O3 Re

Molecular weight: 478.496

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H12N2.3CO.Re/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13;3*1-2;/h3-8H,1-2H3;;;;
InChIKey	InChI	1.06	SINYNGNXCUIFTB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Re].Cc1ccnc2c1ccc3c(C)ccnc23.[C-]#[O+].[C-]#[O+].[C-]#[O+]
SMILES	CACTVS	3.385	[Re].Cc1ccnc2c1ccc3c(C)ccnc23.[C-]#[O+].[C-]#[O+].[C-]#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C2C=CC3=C4C2=[N](C=C1)[Re]([N]4=CC=C3C)(C#O)(C#O)C#O
SMILES	OpenEye OEToolkits	2.0.7	CC1=C2C=CC3=C4C2=[N](C=C1)[Re]([N]4=CC=C3C)(C#O)(C#O)C#O

Chemical Database Mapping

Database	Reference ID
PubChem	16741203,23412622