iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol

C30H38IrNO2- — CID 170527937

About iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol

iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol (PubChem CID 170527937) has the molecular formula C30H38IrNO2- and a molecular weight of 636.86 g/mol. Its IUPAC name is iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol.

Molecular Properties

• Compound Name: iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
• PubChem CID: 170527937
• Molecular Formula: C30H38IrNO2-
• Molecular Weight: 636.86 g/mol
• Exact Mass: 637.25
• IUPAC Name: iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
• SMILES: CC1(C)CCCC2CC(C)(C)C(O)C2C1O.Cc1cc(-c2[c-]cccc2)nc2ccccc12.[Ir]
• InChI: InChI=1S/C16H12N.C14H26O2.Ir/c1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;1-13(2)7-5-6-9-8-14(3,4)12(16)10(9)11(13)15;/h2-7,9-11H,1H3;9-12,15-16H,5-8H2,1-4H3;/q-1
• InChIKey: JUDINLHJTALHIE-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	6.59
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;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?

The IUPAC name of iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol (CID 170527937) is iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol.

What is the SMILES notation for iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?

The canonical SMILES for iridium;4-methyl-2-phenylquinoline;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.Cc1cc(-c2[c-]cccc2)nc2ccccc12.[Ir].

What is the InChIKey of iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?

The InChIKey is JUDINLHJTALHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C14H26O2.Ir/c1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;1-13(2)7-5-6-9-8-14(3,4)12(16)10(9)11(13)15;/h2-7,9-11H,1H3;9-12,15-16H,5-8H2,1-4H3;/q-1;;.

What are the key properties of iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?

iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol has a molecular weight of 636.86 g/mol, XLogP of 6.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol is sourced from PubChem (CID 170527937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).