2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol

C31H40IrNO2- — CID 170527806

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
SMILESCC1(C)CCCC2CC(C)(C)C(O)C2C1O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C17H14N.C14H26O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-13(2)7-5-6-9-8-14(3,4)12(16)10(9)11(13)15;/h3-10H,1-2H3;9-12,15-16H,5-8H2,1-4H3;/q-1;;
InChIKeyAHXCSKCHIOWCTA-UHFFFAOYSA-N
MW650.88 g/mol
LogP6.90
Rot. Bonds1

About 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol

2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol (PubChem CID 170527806) has the molecular formula C31H40IrNO2- and a molecular weight of 650.88 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
PubChem CID170527806
Molecular FormulaC31H40IrNO2-
Molecular Weight650.88 g/mol
Exact Mass651.27
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
SMILESCC1(C)CCCC2CC(C)(C)C(O)C2C1O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C17H14N.C14H26O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-13(2)7-5-6-9-8-14(3,4)12(16)10(9)11(13)15;/h3-10H,1-2H3;9-12,15-16H,5-8H2,1-4H3;/q-1;;
InChIKeyAHXCSKCHIOWCTA-UHFFFAOYSA-N
XLogP6.90
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.88
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol (CID 170527806) is 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol is CC1(C)CCCC2CC(C)(C)C(O)C2C1O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?
The InChIKey is AHXCSKCHIOWCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N.C14H26O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-13(2)7-5-6-9-8-14(3,4)12(16)10(9)11(13)15;/h3-10H,1-2H3;9-12,15-16H,5-8H2,1-4H3;/q-1;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol has a molecular weight of 650.88 g/mol, XLogP of 6.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol is sourced from PubChem (CID 170527806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).