dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium

C39H48IrNOP-2 — CID 164702307

IUPACdicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
SMILESCc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.O=P(c1[c-]cccc1)(C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C21H22N.C18H26OP.Ir/c1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h5-9,11-12,14H,10H2,1-4H3;1,4-5,10,17-18H,2-3,6-9,12-15H2;/q2*-1;
InChIKeyNAKZMHZHKGXJKQ-UHFFFAOYSA-N
MW770.01 g/mol
LogP10.66
Rot. Bonds6

About dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium

dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium (PubChem CID 164702307) has the molecular formula C39H48IrNOP-2 and a molecular weight of 770.01 g/mol. Its IUPAC name is dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium.

Molecular Properties

Compound Namedicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
PubChem CID164702307
Molecular FormulaC39H48IrNOP-2
Molecular Weight770.01 g/mol
Exact Mass770.31
IUPAC Namedicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
SMILESCc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.O=P(c1[c-]cccc1)(C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C21H22N.C18H26OP.Ir/c1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h5-9,11-12,14H,10H2,1-4H3;1,4-5,10,17-18H,2-3,6-9,12-15H2;/q2*-1;
InChIKeyNAKZMHZHKGXJKQ-UHFFFAOYSA-N
XLogP10.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.01
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium
CID 164702240
5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium
CID 164702280
bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol
CID 162285874
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium
CID 154591164
2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium
CID 154623395
5-cyclobutyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cycloheptyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclohexyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
CID 158485270
3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline
CID 162238696
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
CID 160696340
3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 159893845
1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium
CID 164702201
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium
CID 176851411
[6-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[2-(3,5-dimethylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;[6-(3,5-dimethylbenzene-6-id-1-yl)-2-pyridinyl]-trimethylsilane;tetrakis(iridium);tris(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane);trimethyl-(2-phenyl-3-pyridinyl)silane;trimethyl-(6-phenyl-2-pyridinyl)silane
CID 159908391

Frequently Asked Questions

What is the IUPAC name of dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium?
The IUPAC name of dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium (CID 164702307) is dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium.
What is the SMILES notation for dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium?
The canonical SMILES for dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium is Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.O=P(c1[c-]cccc1)(C1CCCCC1)C1CCCCC1.[Ir].
What is the InChIKey of dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium?
The InChIKey is NAKZMHZHKGXJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N.C18H26OP.Ir/c1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h5-9,11-12,14H,10H2,1-4H3;1,4-5,10,17-18H,2-3,6-9,12-15H2;/q2*-1;.
What are the key properties of dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium?
dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium has a molecular weight of 770.01 g/mol, XLogP of 10.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium is sourced from PubChem (CID 164702307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).