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

C41H46IrNO3- — CID 167337828

IUPAC6-cyclopentyl-4-cyclopropyl-1-(2-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.Cc1[c-]c(-c2ncc(C3CC3)c3cc(C4CCCC4)ccc23)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C30H26NO.C11H20O2.Ir/c1-18-14-25-22-8-4-5-9-28(22)32-30(25)26(15-18)29-23-13-12-21(19-6-2-3-7-19)16-24(23)27(17-31-29)20-10-11-20;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-5,8-9,12-14,16-17,19-20H,2-3,6-7,10-11H2,1H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyFSMQNKLXFKLORU-YAJOTRLJSA-N
MW793.04 g/mol
LogP11.53
Rot. Bonds8

About 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

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 (PubChem CID 167337828) has the molecular formula C41H46IrNO3- and a molecular weight of 793.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-cyclopentyl-4-cyclopropyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
PubChem CID167337828
Molecular FormulaC41H46IrNO3-
Molecular Weight793.04 g/mol
Exact Mass793.31
IUPAC Name6-cyclopentyl-4-cyclopropyl-1-(2-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.Cc1[c-]c(-c2ncc(C3CC3)c3cc(C4CCCC4)ccc23)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C30H26NO.C11H20O2.Ir/c1-18-14-25-22-8-4-5-9-28(22)32-30(25)26(15-18)29-23-13-12-21(19-6-2-3-7-19)16-24(23)27(17-31-29)20-10-11-20;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-5,8-9,12-14,16-17,19-20H,2-3,6-7,10-11H2,1H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyFSMQNKLXFKLORU-YAJOTRLJSA-N
XLogP11.53
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.04
LogP ≤ 511.53
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

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
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
(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
carbanide;4-cyclohexyl-1-(2-methyldibenzofuran-4-yl)-1H-isoquinolin-2-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 168847056
(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
2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 149496290
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
1-cyclopentyl-3-(2-methyl-3H-dibenzofuran-3-id-4-yl)benzo[f]quinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);3-(2-methyl-3H-dibenzofuran-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinoline;3-(2-methyl-3H-dibenzofuran-3-id-4-yl)-1-phenylbenzo[f]quinoline
CID 161461301
iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine
CID 167337854
(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
1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 156677654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1[c-]c(-c2ncc(C3CC3)c3cc(C4CCCC4)ccc23)c2oc3ccccc3c2c1.[Ir].
What is the InChIKey of 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?
The InChIKey is FSMQNKLXFKLORU-YAJOTRLJSA-N. The full InChI is InChI=1S/C30H26NO.C11H20O2.Ir/c1-18-14-25-22-8-4-5-9-28(22)32-30(25)26(15-18)29-23-13-12-21(19-6-2-3-7-19)16-24(23)27(17-31-29)20-10-11-20;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-5,8-9,12-14,16-17,19-20H,2-3,6-7,10-11H2,1H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of 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?
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 has a molecular weight of 793.04 g/mol, XLogP of 11.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167337828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).