1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline

C30H38IrNO2- — CID 170527783

IUPAC1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline
SMILESCC(C)c1cccc2nc(-c3[c-]cccc3)ccc12.OC1CCCCC2CCCCC(O)C12.[Ir]
InChIInChI=1S/C18H16N.C12H22O2.Ir/c1-13(2)15-9-6-10-18-16(15)11-12-17(19-18)14-7-4-3-5-8-14;13-10-7-3-1-5-9-6-2-4-8-11(14)12(9)10;/h3-7,9-13H,1-2H3;9-14H,1-8H2;/q-1;;
InChIKeyDYOCMMGMLKPZKK-UHFFFAOYSA-N
MW636.86 g/mol
LogP6.91
Rot. Bonds2

About 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline

1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline (PubChem CID 170527783) has the molecular formula C30H38IrNO2- and a molecular weight of 636.86 g/mol. Its IUPAC name is 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline.

Molecular Properties

Compound Name1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline
PubChem CID170527783
Molecular FormulaC30H38IrNO2-
Molecular Weight636.86 g/mol
Exact Mass637.25
IUPAC Name1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline
SMILESCC(C)c1cccc2nc(-c3[c-]cccc3)ccc12.OC1CCCCC2CCCCC(O)C12.[Ir]
InChIInChI=1S/C18H16N.C12H22O2.Ir/c1-13(2)15-9-6-10-18-16(15)11-12-17(19-18)14-7-4-3-5-8-14;13-10-7-3-1-5-9-6-2-4-8-11(14)12(9)10;/h3-7,9-13H,1-2H3;9-14H,1-8H2;/q-1;;
InChIKeyDYOCMMGMLKPZKK-UHFFFAOYSA-N
XLogP6.91
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;2-phenyl-7-propan-2-ylquinoline
CID 170527780
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;6-methyl-2-phenylquinoline
CID 170528484
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline
CID 170527822
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline
CID 170527703
1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline
CID 170528002
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;6-methyl-1-phenylisoquinoline
CID 170528078
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;4-methyl-1-phenylisoquinoline
CID 170527732
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline
CID 170528573
iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170527937
(2R,9S)-2,9-dimethyl-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-phenyl-2-phenylpyridine
CID 170527502
butan-2-ol;iridium;2-phenylquinoline
CID 155610243
carbanide;iridium;2-phenylquinoline;yttrium
CID 59824492

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline?
The IUPAC name of 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline (CID 170527783) is 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline.
What is the SMILES notation for 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline?
The canonical SMILES for 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline is CC(C)c1cccc2nc(-c3[c-]cccc3)ccc12.OC1CCCCC2CCCCC(O)C12.[Ir].
What is the InChIKey of 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline?
The InChIKey is DYOCMMGMLKPZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N.C12H22O2.Ir/c1-13(2)15-9-6-10-18-16(15)11-12-17(19-18)14-7-4-3-5-8-14;13-10-7-3-1-5-9-6-2-4-8-11(14)12(9)10;/h3-7,9-13H,1-2H3;9-14H,1-8H2;/q-1;;.
What are the key properties of 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline?
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline has a molecular weight of 636.86 g/mol, XLogP of 6.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline is sourced from PubChem (CID 170527783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).