1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane

C38H51IrN2O2- — CID 160681168

IUPAC1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane
SMILESC.Cc1[c-]c(-c2nc3ccc(C4CCC(C)CC4)cc3nc2C)cc(C)c1.O=C(C=C(O)C1CCCC1)C1CCCC1.[Ir]
InChIInChI=1S/C24H27N2.C13H20O2.CH4.Ir/c1-15-5-7-19(8-6-15)20-9-10-22-23(14-20)25-18(4)24(26-22)21-12-16(2)11-17(3)13-21;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;;/h9-12,14-15,19H,5-8H2,1-4H3;9-11,14H,1-8H2;1H4;/q-1;;;
InChIKeyVFEFGNVEKPNNDG-UHFFFAOYSA-N
MW760.06 g/mol
LogP10.33
Rot. Bonds5

About 1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane

1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane (PubChem CID 160681168) has the molecular formula C38H51IrN2O2- and a molecular weight of 760.06 g/mol. Its IUPAC name is 1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane.

Molecular Properties

Compound Name1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane
PubChem CID160681168
Molecular FormulaC38H51IrN2O2-
Molecular Weight760.06 g/mol
Exact Mass760.36
IUPAC Name1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane
SMILESC.Cc1[c-]c(-c2nc3ccc(C4CCC(C)CC4)cc3nc2C)cc(C)c1.O=C(C=C(O)C1CCCC1)C1CCCC1.[Ir]
InChIInChI=1S/C24H27N2.C13H20O2.CH4.Ir/c1-15-5-7-19(8-6-15)20-9-10-22-23(14-20)25-18(4)24(26-22)21-12-16(2)11-17(3)13-21;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;;/h9-12,14-15,19H,5-8H2,1-4H3;9-11,14H,1-8H2;1H4;/q-1;;;
InChIKeyVFEFGNVEKPNNDG-UHFFFAOYSA-N
XLogP10.33
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.06
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
CID 159707798
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium
CID 154591164
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium
CID 171576474
7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium)
CID 158001291
6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 166026548
1,3-dicyclohexyl-3-hydroxy-2-methylprop-2-en-1-one;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;tetrakis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)quinoline);4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 163864719
(Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 169055620
bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155639353
7-cyclopentyl-4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;tetrakis(iridium)
CID 161063099
2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463512
6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one
CID 162459380
6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 162459282

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane?
The IUPAC name of 1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane (CID 160681168) is 1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane.
What is the SMILES notation for 1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane?
The canonical SMILES for 1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane is C.Cc1[c-]c(-c2nc3ccc(C4CCC(C)CC4)cc3nc2C)cc(C)c1.O=C(C=C(O)C1CCCC1)C1CCCC1.[Ir].
What is the InChIKey of 1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane?
The InChIKey is VFEFGNVEKPNNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2.C13H20O2.CH4.Ir/c1-15-5-7-19(8-6-15)20-9-10-22-23(14-20)25-18(4)24(26-22)21-12-16(2)11-17(3)13-21;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;;/h9-12,14-15,19H,5-8H2,1-4H3;9-11,14H,1-8H2;1H4;/q-1;;;.
What are the key properties of 1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane?
1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane has a molecular weight of 760.06 g/mol, XLogP of 10.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane is sourced from PubChem (CID 160681168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).