ISDA: 2OI4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JM1

IUPAC Name: FLUORINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=O)c2c1c1ccc[n]3->[Ru]4567(<-[cH]8[cH]->4[cH]->5[cH-]->6[cH]->78)<-[n-]4c5ccccc5c2c4c13

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C23 H12 F N3 O3 Ru

Molecular weight: 498.428

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(carbonyl-kappaC)[(1,2,3,4,5-eta)-cyclopentadienyl][(12S)-3-fluoro-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ido-kappa~2~N~1~,N~12~]ruthenium(1+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC(=O)c2c1c1c3c4n(cc(F)cc42)[Ru]2456(C#[O+])([CH]7=[CH]2[CH]4=[CH]5C76)n3c2ccccc12
InChI	InChI	1.06	InChI=1S/C17H8FN3O2.C5H5.CO.Ru/c18-7-5-9-12-13(17(23)21-16(12)22)11-8-3-1-2-4-10(8)20-15(11)14(9)19-6-7;1-2-4-5-3-1;1-2;/h1-6H,(H2,19,20,21,22,23);1-5H;;/q;;2*+1/p-1
InChIKey	InChI	1.06	IGUXRLCWWSQJKI-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	Fc1cnc2c(c1)c3C(=O)NC(=O)c3c4c5ccccc5n([Ru](C#[O+])C6C=CC=C6)c24
SMILES	CACTVS	3.385	Fc1cnc2c(c1)c3C(=O)NC(=O)c3c4c5ccccc5n([Ru](C#[O+])C6C=CC=C6)c24
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)c3c4n2[Ru]5678([CH]9=[CH]5C6[CH]7=[CH]89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+]
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)c3c4n2[Ru]5678([CH]9=[CH]5C6[CH]7=[CH]89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+]