ISDA: 4QKQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 35N

IUPAC Name: Copper(II) tetrapyrrole

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[n-](->[Cu@SP1](<-[n-]2cccc2)(<-[n-]2cccc2)<-[n-]2cccc2)c1

InChI: InChI=1S/4C4H4N.Cu/c4*1-2-4-5-3-1;/h4*1-4H;/q4*-1;

InChI Key: ULPHZRDUYCBEPW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H16 Cu N4

Molecular weight: 327.871

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.7.6	tetra(pyrrol-1-yl)copper

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/4C4H4N.Cu/c41-2-4-5-3-1;/h41-4H;/q4*-1;+4
InChIKey	InChI	1.03	OETWXTGZUZOMCR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4
SMILES	CACTVS	3.385	c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4