6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

C38H42IrNO3- — CID 167337788

IUPAC6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1cccc2c1oc1c(-c3nccc4cc(C5CCCC5)ccc34)[c-]ccc12.[Ir]
InChIInChI=1S/C27H22NO.C11H20O2.Ir/c1-17-6-4-9-22-23-10-5-11-24(27(23)29-26(17)22)25-21-13-12-19(18-7-2-3-8-18)16-20(21)14-15-28-25;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-6,9-10,12-16,18H,2-3,7-8H2,1H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyNEFHVBSZLRQALK-YAJOTRLJSA-N
MW752.98 g/mol
LogP10.65
Rot. Bonds7

About 6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (PubChem CID 167337788) has the molecular formula C38H42IrNO3- and a molecular weight of 752.98 g/mol. Its IUPAC name is 6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
PubChem CID167337788
Molecular FormulaC38H42IrNO3-
Molecular Weight752.98 g/mol
Exact Mass753.28
IUPAC Name6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1cccc2c1oc1c(-c3nccc4cc(C5CCCC5)ccc34)[c-]ccc12.[Ir]
InChIInChI=1S/C27H22NO.C11H20O2.Ir/c1-17-6-4-9-22-23-10-5-11-24(27(23)29-26(17)22)25-21-13-12-19(18-7-2-3-8-18)16-20(21)14-15-28-25;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-6,9-10,12-16,18H,2-3,7-8H2,1H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyNEFHVBSZLRQALK-YAJOTRLJSA-N
XLogP10.65
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.98
LogP ≤ 510.65
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'}

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Related Compounds

8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 169033660
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
7-cyclopentyl-4-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)quinazoline;tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);7-(2-methylpropyl)-4-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)quinazoline;trimethyl-[4-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)quinazolin-7-yl]silane
CID 162249942
6-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium
CID 167337850
CID 162485878
CID 162485878
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
[6-(3-cyclohexylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(5,6,7,8-tetrahydroisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 155612354
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 166026566
CID 162474423
CID 162474423
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
(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-(2-methylpropyl)dibenzofuran-4-yl]isoquinoline
CID 166913046

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 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) is 6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1cccc2c1oc1c(-c3nccc4cc(C5CCCC5)ccc34)[c-]ccc12.[Ir].
What is the InChIKey of 6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
The InChIKey is NEFHVBSZLRQALK-YAJOTRLJSA-N. The full InChI is InChI=1S/C27H22NO.C11H20O2.Ir/c1-17-6-4-9-22-23-10-5-11-24(27(23)29-26(17)22)25-21-13-12-19(18-7-2-3-8-18)16-20(21)14-15-28-25;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-6,9-10,12-16,18H,2-3,7-8H2,1H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of 6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium has a molecular weight of 752.98 g/mol, XLogP of 10.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 167337788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).