iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol

C32H42IrNO2- — CID 170527612

About iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol

iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol (PubChem CID 170527612) has the molecular formula C32H42IrNO2- and a molecular weight of 664.91 g/mol. Its IUPAC name is iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol.

Molecular Properties

• Compound Name: iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
• PubChem CID: 170527612
• Molecular Formula: C32H42IrNO2-
• Molecular Weight: 664.91 g/mol
• Exact Mass: 665.29
• IUPAC Name: iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
• SMILES: CC1(C)CCCC2CCCC(C)(C)C(O)C2C1O.Cc1cccc2c(-c3[c-]cccc3)nccc12.[Ir]
• InChI: InChI=1S/C16H12N.C16H30O2.Ir/c1-12-6-5-9-15-14(12)10-11-17-16(15)13-7-3-2-4-8-13;1-15(2)9-5-7-11-8-6-10-16(3,4)14(18)12(11)13(15)17;/h2-7,9-11H,1H3;11-14,17-18H,5-10H2,1-4H3;/q-1
• InChIKey: FYUHVVHUFXIUDL-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.91
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?

The IUPAC name of iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol (CID 170527612) is iridium;5-methyl-1-phenylisoquinoline;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 iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?

The canonical SMILES for iridium;5-methyl-1-phenylisoquinoline;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.Cc1cccc2c(-c3[c-]cccc3)nccc12.[Ir].

What is the InChIKey of iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?

The InChIKey is FYUHVVHUFXIUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C16H30O2.Ir/c1-12-6-5-9-15-14(12)10-11-17-16(15)13-7-3-2-4-8-13;1-15(2)9-5-7-11-8-6-10-16(3,4)14(18)12(11)13(15)17;/h2-7,9-11H,1H3;11-14,17-18H,5-10H2,1-4H3;/q-1;;.

What are the key properties of iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?

iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol has a molecular weight of 664.91 g/mol, XLogP of 7.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol is sourced from PubChem (CID 170527612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).