6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium

C35H30IrNO3- — CID 167337850

IUPAC6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium
SMILESCC(=O)c1ccccc1O.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C27H22NO.C8H8O2.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;1-6(9)7-4-2-3-5-8(7)10;/h4-5,8-14,16,18H,2-3,6-7H2,1H3;2-5,10H,1H3;/q-1;;
InChIKeyGEZQLSUQPUTCRU-UHFFFAOYSA-N
MW704.85 g/mol
LogP9.16
Rot. Bonds3

About 6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium

6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium (PubChem CID 167337850) has the molecular formula C35H30IrNO3- and a molecular weight of 704.85 g/mol. Its IUPAC name is 6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium.

Molecular Properties

Compound Name6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium
PubChem CID167337850
Molecular FormulaC35H30IrNO3-
Molecular Weight704.85 g/mol
Exact Mass705.19
IUPAC Name6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium
SMILESCC(=O)c1ccccc1O.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C27H22NO.C8H8O2.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;1-6(9)7-4-2-3-5-8(7)10;/h4-5,8-14,16,18H,2-3,6-7H2,1H3;2-5,10H,1H3;/q-1;;
InChIKeyGEZQLSUQPUTCRU-UHFFFAOYSA-N
XLogP9.16
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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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
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
(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-(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
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
6-cyclopentyl-1-[2-(2-methylpropyl)dibenzofuran-4-yl]isoquinoline
CID 166913046
(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
6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 167337788
(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
8-(6-cyclopentylisoquinolin-1-yl)-2,6-dimethyl-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 169055411
6-cyclopentyl-1-(5-methyl-1-benzofuran-7-yl)isoquinoline
CID 167258283

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium?
The IUPAC name of 6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium (CID 167337850) is 6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium.
What is the SMILES notation for 6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium?
The canonical SMILES for 6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium is CC(=O)c1ccccc1O.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)c2oc3ccccc3c2c1.[Ir].
What is the InChIKey of 6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium?
The InChIKey is GEZQLSUQPUTCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NO.C8H8O2.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;1-6(9)7-4-2-3-5-8(7)10;/h4-5,8-14,16,18H,2-3,6-7H2,1H3;2-5,10H,1H3;/q-1;;.
What are the key properties of 6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium?
6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium has a molecular weight of 704.85 g/mol, XLogP of 9.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium is sourced from PubChem (CID 167337850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).