6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol)

C120H138Ir3N9O6 — CID 160772983

IUPAC6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CN1[CH-]N(c2[c-]cccc2)C2CCCCC21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1cc2cc(C3CCCCC3)ccc2cn1.[c-]1ccccc1-c1cc2ccc(C3CCCCC3)cc2cn1.[c-]1ccccc1-c1cc2ccc(C3CCCCC3)cc2cn1
InChIInChI=1S/3C21H20N.C14H18N2.2C14H12N2.3C5H12O2.3Ir/c1-3-7-16(8-4-1)18-11-12-19-15-22-21(14-20(19)13-18)17-9-5-2-6-10-17;2*1-3-7-16(8-4-1)18-11-12-19-14-21(22-15-20(19)13-18)17-9-5-2-6-10-17;3*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-4(6)3-5(2)7;;;/h3*2,5-6,9,11-16H,1,3-4,7-8H2;2-4,7,11,13-14H,5-6,9-10H2,1H3;2*2-7,9-11H,1H3;3*4-7H,3H2,1-2H3;;;/q3*-1;3*-2;;;;3*+3
InChIKeyYITPHKNMZALKMB-UHFFFAOYSA-N
MW2379.13 g/mol
LogP26.71
Rot. Bonds15

About 6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol)

6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol) (PubChem CID 160772983) has the molecular formula C120H138Ir3N9O6 and a molecular weight of 2379.13 g/mol. Its IUPAC name is 6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol).

Molecular Properties

Compound Name6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol)
PubChem CID160772983
Molecular FormulaC120H138Ir3N9O6
Molecular Weight2379.13 g/mol
Exact Mass2379.97
IUPAC Name6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CN1[CH-]N(c2[c-]cccc2)C2CCCCC21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1cc2cc(C3CCCCC3)ccc2cn1.[c-]1ccccc1-c1cc2ccc(C3CCCCC3)cc2cn1.[c-]1ccccc1-c1cc2ccc(C3CCCCC3)cc2cn1
InChIInChI=1S/3C21H20N.C14H18N2.2C14H12N2.3C5H12O2.3Ir/c1-3-7-16(8-4-1)18-11-12-19-15-22-21(14-20(19)13-18)17-9-5-2-6-10-17;2*1-3-7-16(8-4-1)18-11-12-19-14-21(22-15-20(19)13-18)17-9-5-2-6-10-17;3*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-4(6)3-5(2)7;;;/h3*2,5-6,9,11-16H,1,3-4,7-8H2;2-4,7,11,13-14H,5-6,9-10H2,1H3;2*2-7,9-11H,1H3;3*4-7H,3H2,1-2H3;;;/q3*-1;3*-2;;;;3*+3
InChIKeyYITPHKNMZALKMB-UHFFFAOYSA-N
XLogP26.71
TPSA179.49 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002379.13
LogP ≤ 526.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol) with MolForge

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Related Compounds

7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol
CID 156674471
1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline
CID 164783134
6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528376
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline
CID 156674459
1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline
CID 170528002
3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole
CID 170539613
(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline
CID 170527256
iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
CID 140590079
iridium(3+);2-methanidyloxypropane;3-phenylisoquinoline
CID 155610283
3,7-diethyl-6-hydroxynonan-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylcyclohexyl)quinoline;tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium);bis(iridium(3+));1-methyl-3-phenyl-5-(4-phenylcyclohexyl)-2H-benzimidazol-2-ide;3-methyl-1-phenyl-5-(4-phenylcyclohexyl)-2H-benzimidazol-2-ide;2-phenyl-4-(4-phenylcyclohexyl)pyridine
CID 158045408
iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527816

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol)?
The IUPAC name of 6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol) (CID 160772983) is 6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol).
What is the SMILES notation for 6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol)?
The canonical SMILES for 6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol) is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CN1[CH-]N(c2[c-]cccc2)C2CCCCC21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1cc2cc(C3CCCCC3)ccc2cn1.[c-]1ccccc1-c1cc2ccc(C3CCCCC3)cc2cn1.[c-]1ccccc1-c1cc2ccc(C3CCCCC3)cc2cn1.
What is the InChIKey of 6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol)?
The InChIKey is YITPHKNMZALKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H20N.C14H18N2.2C14H12N2.3C5H12O2.3Ir/c1-3-7-16(8-4-1)18-11-12-19-15-22-21(14-20(19)13-18)17-9-5-2-6-10-17;2*1-3-7-16(8-4-1)18-11-12-19-14-21(22-15-20(19)13-18)17-9-5-2-6-10-17;3*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-4(6)3-5(2)7;;;/h3*2,5-6,9,11-16H,1,3-4,7-8H2;2-4,7,11,13-14H,5-6,9-10H2,1H3;2*2-7,9-11H,1H3;3*4-7H,3H2,1-2H3;;;/q3*-1;3*-2;;;;3*+3.
What are the key properties of 6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol)?
6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol) has a molecular weight of 2379.13 g/mol, XLogP of 26.71, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol) is sourced from PubChem (CID 160772983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).