1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C44H51IrN2O2S- — CID 162771647

About 1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 162771647) has the molecular formula C44H51IrN2O2S- and a molecular weight of 864.19 g/mol. Its IUPAC name is 1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 162771647
• Molecular Formula: C44H51IrN2O2S-
• Molecular Weight: 864.19 g/mol
• Exact Mass: 864.33
• IUPAC Name: 1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-c1ccc2c(ccc3cnc(-c4[c-]c5ccccc5s4)n32)c1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C31H27N2S.C13H24O2.Ir/c1-19(2)25-9-7-10-26(20(3)4)30(25)23-13-15-27-21(16-23)12-14-24-18-32-31(33(24)27)29-17-22-8-5-6-11-28(22)34-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-16,18-20H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: GXQFTLRKDOAFBV-DZTQYQPZSA-N
• XLogP: 12.95
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.19
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 162771647) is 1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

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

The canonical SMILES for 1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)c1cccc(C(C)C)c1-c1ccc2c(ccc3cnc(-c4[c-]c5ccccc5s4)n32)c1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

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

The InChIKey is GXQFTLRKDOAFBV-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H27N2S.C13H24O2.Ir/c1-19(2)25-9-7-10-26(20(3)4)30(25)23-13-15-27-21(16-23)12-14-24-18-32-31(33(24)27)29-17-22-8-5-6-11-28(22)34-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-16,18-20H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

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

1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 864.19 g/mol, XLogP of 12.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 162771647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).