(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide

C37H45IrN2O2- — CID 171590683

IUPAC(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide
SMILESCC1(C)c2cccnc2C(C)(C)c2c(-c3ccccn3)[c-]ccc21.O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C22H21N2.C15H24O2.Ir/c1-21(2)16-10-7-9-15(18-12-5-6-13-23-18)19(16)22(3,4)20-17(21)11-8-14-24-20;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h5-8,10-14H,1-4H3;11-13,16H,1-10H2;/q-1;;/b;14-11-;
InChIKeyRQERFRHCPDVVHY-CKWHXWLXSA-N
MW742.00 g/mol
LogP9.06
Rot. Bonds4

About (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide

(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide (PubChem CID 171590683) has the molecular formula C37H45IrN2O2- and a molecular weight of 742.00 g/mol. Its IUPAC name is (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide.

Molecular Properties

Compound Name(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide
PubChem CID171590683
Molecular FormulaC37H45IrN2O2-
Molecular Weight742.00 g/mol
Exact Mass742.31
IUPAC Name(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide
SMILESCC1(C)c2cccnc2C(C)(C)c2c(-c3ccccn3)[c-]ccc21.O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C22H21N2.C15H24O2.Ir/c1-21(2)16-10-7-9-15(18-12-5-6-13-23-18)19(16)22(3,4)20-17(21)11-8-14-24-20;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h5-8,10-14H,1-4H3;11-13,16H,1-10H2;/q-1;;/b;14-11-;
InChIKeyRQERFRHCPDVVHY-CKWHXWLXSA-N
XLogP9.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.00
LogP ≤ 59.06
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 (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide with MolForge

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Related Compounds

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7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
CID 158538582
iridium;2-phenylpyridine;2-(9,9,10,10-tetramethyl-6-propan-2-yl-2H-anthracen-2-id-1-yl)pyridine
CID 171590611
(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)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium
CID 171762262
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline
CID 164727800
6-bromo-5,5-dimethyl-9H-indeno[1,2-b]pyridin-9-ide;iridium;2-phenylpyridine
CID 59757340
CID 156655380
CID 156655380
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
1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane
CID 160681168
9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium
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(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium
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Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide?
The IUPAC name of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide (CID 171590683) is (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide.
What is the SMILES notation for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide?
The canonical SMILES for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide is CC1(C)c2cccnc2C(C)(C)c2c(-c3ccccn3)[c-]ccc21.O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir].
What is the InChIKey of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide?
The InChIKey is RQERFRHCPDVVHY-CKWHXWLXSA-N. The full InChI is InChI=1S/C22H21N2.C15H24O2.Ir/c1-21(2)16-10-7-9-15(18-12-5-6-13-23-18)19(16)22(3,4)20-17(21)11-8-14-24-20;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h5-8,10-14H,1-4H3;11-13,16H,1-10H2;/q-1;;/b;14-11-;.
What are the key properties of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide?
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide has a molecular weight of 742.00 g/mol, XLogP of 9.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide is sourced from PubChem (CID 171590683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).