2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol

C33H44IrNO2- — CID 170527397

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
SMILESCC1(C)CCCC2CCCC(C)(C)C(O)C2C1O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C17H14N.C16H30O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-15(2)9-5-7-11-8-6-10-16(3,4)14(18)12(11)13(15)17;/h3-10H,1-2H3;11-14,17-18H,5-10H2,1-4H3;/q-1;;
InChIKeyGZUXKOCUSSIGPA-UHFFFAOYSA-N
MW678.94 g/mol
LogP7.68
Rot. Bonds1

About 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol

2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol (PubChem CID 170527397) has the molecular formula C33H44IrNO2- and a molecular weight of 678.94 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
PubChem CID170527397
Molecular FormulaC33H44IrNO2-
Molecular Weight678.94 g/mol
Exact Mass679.30
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
SMILESCC1(C)CCCC2CCCC(C)(C)C(O)C2C1O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C17H14N.C16H30O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-15(2)9-5-7-11-8-6-10-16(3,4)14(18)12(11)13(15)17;/h3-10H,1-2H3;11-14,17-18H,5-10H2,1-4H3;/q-1;;
InChIKeyGZUXKOCUSSIGPA-UHFFFAOYSA-N
XLogP7.68
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 57.68
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;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-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;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol (CID 170527397) is 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol is CC1(C)CCCC2CCCC(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;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The InChIKey is GZUXKOCUSSIGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N.C16H30O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-15(2)9-5-7-11-8-6-10-16(3,4)14(18)12(11)13(15)17;/h3-10H,1-2H3;11-14,17-18H,5-10H2,1-4H3;/q-1;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol has a molecular weight of 678.94 g/mol, XLogP of 7.68, 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;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol is sourced from PubChem (CID 170527397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).