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

C39H36IrNOP-2 — CID 164702240

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium
SMILESCc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/C21H22N.C18H14OP.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;1-14H;/q2*-1;
InChIKeyDECJISNKBKOZQT-UHFFFAOYSA-N
MW757.91 g/mol
LogP8.64
Rot. Bonds6

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

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium (PubChem CID 164702240) has the molecular formula C39H36IrNOP-2 and a molecular weight of 757.91 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium
PubChem CID164702240
Molecular FormulaC39H36IrNOP-2
Molecular Weight757.91 g/mol
Exact Mass758.22
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium
SMILESCc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/C21H22N.C18H14OP.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;1-14H;/q2*-1;
InChIKeyDECJISNKBKOZQT-UHFFFAOYSA-N
XLogP8.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.91
LogP ≤ 58.64
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

dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
CID 164702307
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
2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium
CID 154623395
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
(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
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;6-fluoro-4-(2-methylpropyl)-2-phenylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);6-methyl-2-(3-methylbenzene-6-id-1-yl)-4-(4-methylphenyl)quinoline;6-methyl-2-(4-methylbenzene-6-id-1-yl)-4-(4-methylphenyl)quinoline
CID 158331007
2-(3H-dibenzofuran-3-id-4-yl)-5-(2-methylpropyl)quinoline;2-(3H-dibenzofuran-3-id-4-yl)quinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tetrakis(3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide);tetrakis(iridium)
CID 163724410
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine
CID 159459244
1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium
CID 164702201

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium (CID 164702240) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;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 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium?
The InChIKey is DECJISNKBKOZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N.C18H14OP.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;1-14H;/q2*-1;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium?
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium has a molecular weight of 757.91 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium is sourced from PubChem (CID 164702240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).