ISDA: 9HTI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IXJ

IUPAC Name: [3-(phenylmethyl)-1,3-benzoselenazol-2-ylidene]ruthenium

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [C-2]1[Se]c2ccccc2N1Cc1ccccc1

InChI: InChI=1S/C14H11NSe/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15/h1-9H,10H2/q-2

InChI Key: FMIWPXHDSRAHED-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H11 N Ru Se

Molecular weight: 373.274

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[3-(phenylmethyl)-1,3-benzoselenazol-2-ylidene]ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H11NSe.Ru/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15;/h1-9H,10H2;
InChIKey	InChI	1.06	BGMZFMPODPDLFN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru]=C1[Se]c2ccccc2N1Cc3ccccc3
SMILES	CACTVS	3.385	[Ru]=C1[Se]c2ccccc2N1Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2c3ccccc3[Se]C2=[Ru]
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2c3ccccc3[Se]C2=[Ru]