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

C35H48IrNO2- — CID 170527334

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

iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol (PubChem CID 170527334) has the molecular formula C35H48IrNO2- and a molecular weight of 706.99 g/mol. Its IUPAC name is iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol.

Molecular Properties

• Compound Name: iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
• PubChem CID: 170527334
• Molecular Formula: C35H48IrNO2-
• Molecular Weight: 706.99 g/mol
• Exact Mass: 707.33
• IUPAC Name: iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
• SMILES: CCC1(CC)CCCC2CCC(CC)(CC)C(O)C2C1O.Cc1cccc2cc(-c3[c-]cccc3)ncc12.[Ir]
• InChI: InChI=1S/C19H36O2.C16H12N.Ir/c1-5-18(6-2)12-9-10-14-11-13-19(7-3,8-4)17(21)15(14)16(18)20;1-12-6-5-9-14-10-16(17-11-15(12)14)13-7-3-2-4-8-13;/h14-17,20-21H,5-13H2,1-4H3;2-7,9-11H,1H3;/q;-1
• InChIKey: VCJCDZWCINBGMQ-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.99
LogP ≤ 5	8.54
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;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol?

The IUPAC name of iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol (CID 170527334) is iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol.

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

The canonical SMILES for iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol is CCC1(CC)CCCC2CCC(CC)(CC)C(O)C2C1O.Cc1cccc2cc(-c3[c-]cccc3)ncc12.[Ir].

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

The InChIKey is VCJCDZWCINBGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2.C16H12N.Ir/c1-5-18(6-2)12-9-10-14-11-13-19(7-3,8-4)17(21)15(14)16(18)20;1-12-6-5-9-14-10-16(17-11-15(12)14)13-7-3-2-4-8-13;/h14-17,20-21H,5-13H2,1-4H3;2-7,9-11H,1H3;/q;-1;.

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

iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol has a molecular weight of 706.99 g/mol, XLogP of 8.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol is sourced from PubChem (CID 170527334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).