1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C38H45IrN2O2- — CID 162771619

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 162771619) has the molecular formula C38H45IrN2O2- and a molecular weight of 754.01 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 162771619
• Molecular Formula: C38H45IrN2O2-
• Molecular Weight: 754.01 g/mol
• Exact Mass: 754.31
• IUPAC Name: 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2ncc3ccc4ccccc4n23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C25H21N2.C13H24O2.Ir/c1-25(2,3)22-15-19(14-18-9-4-6-10-21(18)22)24-26-16-20-13-12-17-8-5-7-11-23(17)27(20)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15-16H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: MNVNRHDOGFPFRT-DZTQYQPZSA-N
• XLogP: 10.27
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.01
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 162771619) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2ncc3ccc4ccccc4n23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is MNVNRHDOGFPFRT-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H21N2.C13H24O2.Ir/c1-25(2,3)22-15-19(14-18-9-4-6-10-21(18)22)24-26-16-20-13-12-17-8-5-7-11-23(17)27(20)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15-16H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 754.01 g/mol, XLogP of 10.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 162771619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).