(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

C42H46IrNO3- — CID 168847173

IUPAC(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
SMILESCc1[c-]c(-c2nccc3cc(C4CCC(C)(C)C4)ccc23)c2oc3ccccc3c2c1.O=C(/C=C(\O)C1CCCC1)C1CCCC1.[Ir]
InChIInChI=1S/C29H26NO.C13H20O2.Ir/c1-18-14-24-23-6-4-5-7-26(23)31-28(24)25(15-18)27-22-9-8-19(16-20(22)11-13-30-27)21-10-12-29(2,3)17-21;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h4-9,11,13-14,16,21H,10,12,17H2,1-3H3;9-11,14H,1-8H2;/q-1;;/b;12-9-;
InChIKeyHFRIMUDKXIWMGL-DZTQYQPZSA-N
MW805.05 g/mol
LogP11.58
Rot. Bonds5

About (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

(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 (PubChem CID 168847173) has the molecular formula C42H46IrNO3- and a molecular weight of 805.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168847173
Molecular FormulaC42H46IrNO3-
Molecular Weight805.05 g/mol
Exact Mass805.31
IUPAC Name(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
SMILESCc1[c-]c(-c2nccc3cc(C4CCC(C)(C)C4)ccc23)c2oc3ccccc3c2c1.O=C(/C=C(\O)C1CCCC1)C1CCCC1.[Ir]
InChIInChI=1S/C29H26NO.C13H20O2.Ir/c1-18-14-24-23-6-4-5-7-26(23)31-28(24)25(15-18)27-22-9-8-19(16-20(22)11-13-30-27)21-10-12-29(2,3)17-21;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h4-9,11,13-14,16,21H,10,12,17H2,1-3H3;9-11,14H,1-8H2;/q-1;;/b;12-9-;
InChIKeyHFRIMUDKXIWMGL-DZTQYQPZSA-N
XLogP11.58
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.05
LogP ≤ 511.58
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

(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
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-cyclopentyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;1-(2-hydroxyphenyl)ethanone;iridium
CID 167337850
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
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
1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline
CID 171430158
(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-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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[c-]c(-c2nccc3cc(C4CCC(C)(C)C4)ccc23)c2oc3ccccc3c2c1.O=C(/C=C(\O)C1CCCC1)C1CCCC1.[Ir].
What is the InChIKey of (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?
The InChIKey is HFRIMUDKXIWMGL-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H26NO.C13H20O2.Ir/c1-18-14-24-23-6-4-5-7-26(23)31-28(24)25(15-18)27-22-9-8-19(16-20(22)11-13-30-27)21-10-12-29(2,3)17-21;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h4-9,11,13-14,16,21H,10,12,17H2,1-3H3;9-11,14H,1-8H2;/q-1;;/b;12-9-;.
What are the key properties of (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?
(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 has a molecular weight of 805.05 g/mol, XLogP of 11.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168847173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).