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

C36H50IrNO2- — CID 170527816

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

iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol (PubChem CID 170527816) has the molecular formula C36H50IrNO2- and a molecular weight of 721.02 g/mol. Its IUPAC name is iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol.

Molecular Properties

• Compound Name: iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
• PubChem CID: 170527816
• Molecular Formula: C36H50IrNO2-
• Molecular Weight: 721.02 g/mol
• Exact Mass: 721.35
• IUPAC Name: iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
• SMILES: CCC1(CC)CCCC2CCCC(CC)(CC)C(O)C2C1O.Cc1ccc2cc(-c3[c-]cccc3)ncc2c1.[Ir]
• InChI: InChI=1S/C20H38O2.C16H12N.Ir/c1-5-19(6-2)13-9-11-15-12-10-14-20(7-3,8-4)18(22)16(15)17(19)21;1-12-7-8-14-10-16(17-11-15(14)9-12)13-5-3-2-4-6-13;/h15-18,21-22H,5-14H2,1-4H3;2-5,7-11H,1H3;/q;-1
• InChIKey: YNHSDCCNJSWIJJ-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.02
LogP ≤ 5	8.93
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;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?

The IUPAC name of 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) is iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol.

What is the SMILES notation for iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?

The canonical SMILES for iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol is CCC1(CC)CCCC2CCCC(CC)(CC)C(O)C2C1O.Cc1ccc2cc(-c3[c-]cccc3)ncc2c1.[Ir].

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

The InChIKey is YNHSDCCNJSWIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2.C16H12N.Ir/c1-5-19(6-2)13-9-11-15-12-10-14-20(7-3,8-4)18(22)16(15)17(19)21;1-12-7-8-14-10-16(17-11-15(14)9-12)13-5-3-2-4-6-13;/h15-18,21-22H,5-14H2,1-4H3;2-5,7-11H,1H3;/q;-1;.

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

iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol has a molecular weight of 721.02 g/mol, XLogP of 8.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol is sourced from PubChem (CID 170527816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).