5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

C42H54IrNO2- — CID 156655093

About 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (PubChem CID 156655093) has the molecular formula C42H54IrNO2- and a molecular weight of 797.12 g/mol. Its IUPAC name is 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
• PubChem CID: 156655093
• Molecular Formula: C42H54IrNO2-
• Molecular Weight: 797.12 g/mol
• Exact Mass: 797.38
• IUPAC Name: 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
• SMILES: CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1[c-]c(-c2ccc3c(C45CCC(CC4)C5)c(C45CCC(CC4)C5)ccc3n2)cc(C)c1.[Ir]
• InChI: InChI=1S/C31H34N.C11H20O2.Ir/c1-20-15-21(2)17-24(16-20)27-5-3-25-28(32-27)6-4-26(30-11-7-22(18-30)8-12-30)29(25)31-13-9-23(19-31)10-14-31;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-6,15-16,22-23H,7-14,18-19H2,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-
• InChIKey: GMPFTBRQPXIESN-YAJOTRLJSA-N
• XLogP: 11.07
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.12
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The IUPAC name of 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (CID 156655093) is 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

What is the SMILES notation for 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The canonical SMILES for 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1[c-]c(-c2ccc3c(C45CCC(CC4)C5)c(C45CCC(CC4)C5)ccc3n2)cc(C)c1.[Ir].

What is the InChIKey of 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The InChIKey is GMPFTBRQPXIESN-YAJOTRLJSA-N. The full InChI is InChI=1S/C31H34N.C11H20O2.Ir/c1-20-15-21(2)17-24(16-20)27-5-3-25-28(32-27)6-4-26(30-11-7-22(18-30)8-12-30)29(25)31-13-9-23(19-31)10-14-31;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-6,15-16,22-23H,7-14,18-19H2,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.

What are the key properties of 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium has a molecular weight of 797.12 g/mol, XLogP of 11.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 156655093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).