6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium

C40H42IrNO3- — CID 168847191

IUPAC6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium
SMILESO=C(/C=C(\O)C1CCCC1)C1CCCC1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3cc(C4([2H])CCCC4)ccc23)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C27H22NO.C13H20O2.Ir/c1-17-14-23-22-8-4-5-9-25(22)29-27(23)24(15-17)26-21-11-10-19(18-6-2-3-7-18)16-20(21)12-13-28-26;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h4-5,8-14,16,18H,2-3,6-7H2,1H3;9-11,14H,1-8H2;/q-1;;/b;12-9-;/i1D3,18D;;
InChIKeyVJPRAMWDXMCPME-WRPYAJFPSA-N
MW781.02 g/mol
LogP10.94
Rot. Bonds6

About 6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium

6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium (PubChem CID 168847191) has the molecular formula C40H42IrNO3- and a molecular weight of 781.02 g/mol. Its IUPAC name is 6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium.

Molecular Properties

Compound Name6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium
PubChem CID168847191
Molecular FormulaC40H42IrNO3-
Molecular Weight781.02 g/mol
Exact Mass781.31
IUPAC Name6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium
SMILESO=C(/C=C(\O)C1CCCC1)C1CCCC1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3cc(C4([2H])CCCC4)ccc23)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C27H22NO.C13H20O2.Ir/c1-17-14-23-22-8-4-5-9-25(22)29-27(23)24(15-17)26-21-11-10-19(18-6-2-3-7-18)16-20(21)12-13-28-26;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h4-5,8-14,16,18H,2-3,6-7H2,1H3;9-11,14H,1-8H2;/q-1;;/b;12-9-;/i1D3,18D;;
InChIKeyVJPRAMWDXMCPME-WRPYAJFPSA-N
XLogP10.94
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 510.94
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 6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium 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

(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;6-(3,3-dimethylcyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
CID 168847173
(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
6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium
CID 167337850
carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
CID 168847271
iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine
CID 167337854
6-cyclopentyl-4-cyclopropyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 167337828
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6,6,9,9-tetramethyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-7,8-dihydrobenzo[g]isoquinoline
CID 176812549
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354504
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline
CID 169055403
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium
CID 170678917
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354555
8-(6-cyclopentylisoquinolin-1-yl)-6-methyl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
CID 169055474

Frequently Asked Questions

What is the IUPAC name of 6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium?
The IUPAC name of 6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium (CID 168847191) is 6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium.
What is the SMILES notation for 6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium?
The canonical SMILES for 6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium is O=C(/C=C(\O)C1CCCC1)C1CCCC1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3cc(C4([2H])CCCC4)ccc23)c2oc3ccccc3c2c1.[Ir].
What is the InChIKey of 6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium?
The InChIKey is VJPRAMWDXMCPME-WRPYAJFPSA-N. The full InChI is InChI=1S/C27H22NO.C13H20O2.Ir/c1-17-14-23-22-8-4-5-9-25(22)29-27(23)24(15-17)26-21-11-10-19(18-6-2-3-7-18)16-20(21)12-13-28-26;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h4-5,8-14,16,18H,2-3,6-7H2,1H3;9-11,14H,1-8H2;/q-1;;/b;12-9-;/i1D3,18D;;.
What are the key properties of 6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium?
6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium has a molecular weight of 781.02 g/mol, XLogP of 10.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium is sourced from PubChem (CID 168847191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).