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

C45H42IrNOP-2 — CID 164702280

IUPAC5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium
SMILESCc1[c-]c(-c2ccc3c(C45CC6CC(CC(C6)C4)C5)cccc3n2)cc(C)c1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/C27H28N.C18H14OP.Ir/c1-17-8-18(2)10-22(9-17)25-7-6-23-24(4-3-5-26(23)28-25)27-14-19-11-20(15-27)13-21(12-19)16-27;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-9,19-21H,11-16H2,1-2H3;1-14H;/q2*-1;
InChIKeyKFNXPPBRCODANI-UHFFFAOYSA-N
MW836.03 g/mol
LogP9.91
Rot. Bonds5

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

5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium (PubChem CID 164702280) has the molecular formula C45H42IrNOP-2 and a molecular weight of 836.03 g/mol. Its IUPAC name is 5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium.

Molecular Properties

Compound Name5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium
PubChem CID164702280
Molecular FormulaC45H42IrNOP-2
Molecular Weight836.03 g/mol
Exact Mass836.26
IUPAC Name5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium
SMILESCc1[c-]c(-c2ccc3c(C45CC6CC(CC(C6)C4)C5)cccc3n2)cc(C)c1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Ir]
InChIInChI=1S/C27H28N.C18H14OP.Ir/c1-17-8-18(2)10-22(9-17)25-7-6-23-24(4-3-5-26(23)28-25)27-14-19-11-20(15-27)13-21(12-19)16-27;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-9,19-21H,11-16H2,1-2H3;1-14H;/q2*-1;
InChIKeyKFNXPPBRCODANI-UHFFFAOYSA-N
XLogP9.91
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.03
LogP ≤ 59.91
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;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156655209
dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
CID 164702307
5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156655024
5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 156655093
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)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium
CID 170527246
5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156655065
1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium
CID 164702201
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
2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium
CID 154623395
(Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;[4-(2,6-difluorophenyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;iridium
CID 156675715

Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium?
The IUPAC name of 5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium (CID 164702280) is 5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium.
What is the SMILES notation for 5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium?
The canonical SMILES for 5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium is Cc1[c-]c(-c2ccc3c(C45CC6CC(CC(C6)C4)C5)cccc3n2)cc(C)c1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Ir].
What is the InChIKey of 5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium?
The InChIKey is KFNXPPBRCODANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N.C18H14OP.Ir/c1-17-8-18(2)10-22(9-17)25-7-6-23-24(4-3-5-26(23)28-25)27-14-19-11-20(15-27)13-21(12-19)16-27;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-9,19-21H,11-16H2,1-2H3;1-14H;/q2*-1;.
What are the key properties of 5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium?
5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium has a molecular weight of 836.03 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;diphenylphosphorylbenzene;iridium is sourced from PubChem (CID 164702280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).