iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol

C31H40IrNO2- — CID 170527564

About iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol

iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol (PubChem CID 170527564) has the molecular formula C31H40IrNO2- and a molecular weight of 650.88 g/mol. Its IUPAC name is iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol.

Molecular Properties

• Compound Name: iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
• PubChem CID: 170527564
• Molecular Formula: C31H40IrNO2-
• Molecular Weight: 650.88 g/mol
• Exact Mass: 651.27
• IUPAC Name: iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
• SMILES: CC1(C)CCCC2CCC(C)(C)C(O)C2C1O.Cc1cnc(-c2[c-]cccc2)c2ccccc12.[Ir]
• InChI: InChI=1S/C16H12N.C15H28O2.Ir/c1-12-11-17-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;1-14(2)8-5-6-10-7-9-15(3,4)13(17)11(10)12(14)16;/h2-7,9-11H,1H3;10-13,16-17H,5-9H2,1-4H3;/q-1
• InChIKey: PEXCEPQTOPSLQY-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.88
LogP ≤ 5	6.98
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-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol?

The IUPAC name of iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol (CID 170527564) is iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol.

What is the SMILES notation for iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol?

The canonical SMILES for iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol is CC1(C)CCCC2CCC(C)(C)C(O)C2C1O.Cc1cnc(-c2[c-]cccc2)c2ccccc12.[Ir].

What is the InChIKey of iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol?

The InChIKey is PEXCEPQTOPSLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C15H28O2.Ir/c1-12-11-17-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;1-14(2)8-5-6-10-7-9-15(3,4)13(17)11(10)12(14)16;/h2-7,9-11H,1H3;10-13,16-17H,5-9H2,1-4H3;/q-1;;.

What are the key properties of iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol?

iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol has a molecular weight of 650.88 g/mol, XLogP of 6.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol is sourced from PubChem (CID 170527564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).