6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium)

C123H156Ir3N4O6-4 — CID 162206186

About 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium)

6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium) (PubChem CID 162206186) has the molecular formula C123H156Ir3N4O6-4 and a molecular weight of 2364.28 g/mol. Its IUPAC name is 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium).

Molecular Properties

• Compound Name: 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium)
• PubChem CID: 162206186
• Molecular Formula: C123H156Ir3N4O6-4
• Molecular Weight: 2364.28 g/mol
• Exact Mass: 2365.10
• IUPAC Name: 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium)
• SMILES: CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C22H22N.2C20H20N.3C13H24O2.3Ir/c2*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;2*1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h2*7-12,14,17H,3-6H2,1-2H3;2*5-10,12-13H,1-4H3;3*9-11,14H,5-8H2,1-4H3;;;/q4*-1;;;;;;/i10D
• InChIKey: RCSOGQTYKMSXFL-QIDHEKNLSA-N
• XLogP: 34.44
• TPSA: 163.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2364.28
LogP ≤ 5	34.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium)?

The IUPAC name of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium) (CID 162206186) is 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium).

What is the SMILES notation for 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium)?

The canonical SMILES for 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium) is CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].[Ir].[Ir].

What is the InChIKey of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium)?

The InChIKey is RCSOGQTYKMSXFL-QIDHEKNLSA-N. The full InChI is InChI=1S/2C22H22N.2C20H20N.3C13H24O2.3Ir/c2*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;2*1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h2*7-12,14,17H,3-6H2,1-2H3;2*5-10,12-13H,1-4H3;3*9-11,14H,5-8H2,1-4H3;;;/q4*-1;;;;;;/i10D;;;;;;;;;.

What are the key properties of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium)?

6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium) has a molecular weight of 2364.28 g/mol, XLogP of 34.44, 29 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium) is sourced from PubChem (CID 162206186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).