6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane

C114H138F6Ir2N4O4-4 — CID 159096187

About 6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane

6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane (PubChem CID 159096187) has the molecular formula C114H138F6Ir2N4O4-4 and a molecular weight of 2150.95 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane.

Molecular Properties

• Compound Name: 6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane
• PubChem CID: 159096187
• Molecular Formula: C114H138F6Ir2N4O4-4
• Molecular Weight: 2150.95 g/mol
• Exact Mass: 2151.14
• IUPAC Name: 6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane
• SMILES: C.C.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[2H]c1nc(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2[2H])c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2[2H])c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C([2H])([2H])[2H])c2[2H])c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C([2H])([2H])[2H])c2[2H])c2ccc(CC3CCCC3)cc2c1[2H].[Ir].[Ir]
• InChI: InChI=1S/2C23H24N.2C20H20N.2C13H21F3O2.2CH4.2Ir/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*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;;/h2*7-12,15,18H,3-6,14H2,1-2H3;2*5-10,12-13H,1-4H3;2*7,9-10,18H,4-6,8H2,1-3H3;2*1H4;;/q4*-1;;;;;;/i2D3,9D,10D,12D;1D3,9D,10D,12D;4D3,7D,8D,10D;3D3,7D,8D,10D
• InChIKey: WGYIZCYCGKOLHM-YGIWSVBUSA-N
• XLogP: 33.08
• TPSA: 126.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2150.95
LogP ≤ 5	33.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane?

The IUPAC name of 6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane (CID 159096187) is 6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane.

What is the SMILES notation for 6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane?

The canonical SMILES for 6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane is C.C.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[2H]c1nc(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2[2H])c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2[2H])c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C([2H])([2H])[2H])c2[2H])c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C([2H])([2H])[2H])c2[2H])c2ccc(CC3CCCC3)cc2c1[2H].[Ir].[Ir].

What is the InChIKey of 6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane?

The InChIKey is WGYIZCYCGKOLHM-YGIWSVBUSA-N. The full InChI is InChI=1S/2C23H24N.2C20H20N.2C13H21F3O2.2CH4.2Ir/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*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;;/h2*7-12,15,18H,3-6,14H2,1-2H3;2*5-10,12-13H,1-4H3;2*7,9-10,18H,4-6,8H2,1-3H3;2*1H4;;/q4*-1;;;;;;/i2D3,9D,10D,12D;1D3,9D,10D,12D;4D3,7D,8D,10D;3D3,7D,8D,10D;;;;;;.

What are the key properties of 6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane?

6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane has a molecular weight of 2150.95 g/mol, XLogP of 33.08, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane is sourced from PubChem (CID 159096187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).