6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine

C203H240Ir4N8O8-8 — CID 158618484

About 6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine

6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine (PubChem CID 158618484) has the molecular formula C203H240Ir4N8O8-8 and a molecular weight of 3697.12 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine.

Molecular Properties

• Compound Name: 6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine
• PubChem CID: 158618484
• Molecular Formula: C203H240Ir4N8O8-8
• Molecular Weight: 3697.12 g/mol
• Exact Mass: 3697.77
• IUPAC Name: 6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine
• SMILES: CCC(CC)C(=O)C=C(O)C(C)(CC)CC.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(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(CC4CCCC4)ccc23)cc(C)c1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C23H24N.2C20H20N.2C18H16N.C17H14N.C14H26O2.3C13H24O2.C11H8N.4Ir/c2*1-16-11-17(2)13-21(12-16)23-22-8-7-19(14-18-5-3-4-6-18)15-20(22)9-10-24-23;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;2*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*7-12,15,18H,3-6,14H2,1-2H3;2*5-10,12-13H,1-4H3;2*4-10H,1-3H3;3-10H,1-2H3;10-11,16H,6-9H2,1-5H3;3*9-11,14H,5-8H2,1-4H3;1-6,8-9H;;;;/q7*-1;;;;;-1;;;;/i9D,10D;;2*7D,8D;6D,7D
• InChIKey: QKCKXSWEJDYBQI-RCCLMPBLSA-N
• XLogP: 54.97
• TPSA: 252.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3697.12
LogP ≤ 5	54.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine?

The IUPAC name of 6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine (CID 158618484) is 6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine.

What is the SMILES notation for 6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine?

The canonical SMILES for 6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine is CCC(CC)C(=O)C=C(O)C(C)(CC)CC.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(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(CC4CCCC4)ccc23)cc(C)c1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine?

The InChIKey is QKCKXSWEJDYBQI-RCCLMPBLSA-N. The full InChI is InChI=1S/2C23H24N.2C20H20N.2C18H16N.C17H14N.C14H26O2.3C13H24O2.C11H8N.4Ir/c2*1-16-11-17(2)13-21(12-16)23-22-8-7-19(14-18-5-3-4-6-18)15-20(22)9-10-24-23;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;2*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*7-12,15,18H,3-6,14H2,1-2H3;2*5-10,12-13H,1-4H3;2*4-10H,1-3H3;3-10H,1-2H3;10-11,16H,6-9H2,1-5H3;3*9-11,14H,5-8H2,1-4H3;1-6,8-9H;;;;/q7*-1;;;;;-1;;;;/i9D,10D;;2*7D,8D;6D,7D;;;;;;;;;;;.

What are the key properties of 6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine?

6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine has a molecular weight of 3697.12 g/mol, XLogP of 54.97, 42 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);2-phenylpyridine is sourced from PubChem (CID 158618484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).