5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C40H52IrNO2- — CID 156655065

About 5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156655065) has the molecular formula C40H52IrNO2- and a molecular weight of 771.08 g/mol. Its IUPAC name is 5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 156655065
• Molecular Formula: C40H52IrNO2-
• Molecular Weight: 771.08 g/mol
• Exact Mass: 771.36
• IUPAC Name: 5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ccc3c(C4C5CC6CC(C5)CC4C6)cccc3n2)cc(C)c1.[Ir]
• InChI: InChI=1S/C27H28N.C13H24O2.Ir/c1-16-8-17(2)10-20(9-16)25-7-6-23-24(4-3-5-26(23)28-25)27-21-12-18-11-19(14-21)15-22(27)13-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-9,18-19,21-22,27H,11-15H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: XBGRSFJMDIFBIH-DZTQYQPZSA-N
• XLogP: 10.73
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.08
LogP ≤ 5	10.73
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-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156655065) is 5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ccc3c(C4C5CC6CC(C5)CC4C6)cccc3n2)cc(C)c1.[Ir].

What is the InChIKey of 5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is XBGRSFJMDIFBIH-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H28N.C13H24O2.Ir/c1-16-8-17(2)10-20(9-16)25-7-6-23-24(4-3-5-26(23)28-25)27-21-12-18-11-19(14-21)15-22(27)13-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-9,18-19,21-22,27H,11-15H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 771.08 g/mol, XLogP of 10.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156655065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).