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

C101H114F6Ir2N4O4-4 — CID 159044053

IUPAC6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine
SMILESCCC(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]C([2H])([2H])c1cc(C)[c-]c(-c2nccc3cc(C4CCCC4)ccc23)c1.[2H]c1nc(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2)c2ccc(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C(C)C)cc2c1[2H].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C22H22N.C20H20N.2C13H21F3O2.C11H8N.2Ir/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;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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2*7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;2*7,9-10,18H,4-6,8H2,1-3H3;1-6,8-9H;;/q3*-1;;;-1;;/i2D3,9D,10D;1D3;7D,8D;;;;;
InChIKeyGUKCSMGUPZNPAP-HGYRXQRMSA-N
MW1956.53 g/mol
LogP28.76
Rot. Bonds23

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

6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine (PubChem CID 159044053) has the molecular formula C101H114F6Ir2N4O4-4 and a molecular weight of 1956.53 g/mol. Its IUPAC name is 6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine.

Molecular Properties

Compound Name6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine
PubChem CID159044053
Molecular FormulaC101H114F6Ir2N4O4-4
Molecular Weight1956.53 g/mol
Exact Mass1956.87
IUPAC Name6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine
SMILESCCC(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]C([2H])([2H])c1cc(C)[c-]c(-c2nccc3cc(C4CCCC4)ccc23)c1.[2H]c1nc(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2)c2ccc(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C(C)C)cc2c1[2H].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C22H22N.C20H20N.2C13H21F3O2.C11H8N.2Ir/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;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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2*7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;2*7,9-10,18H,4-6,8H2,1-3H3;1-6,8-9H;;/q3*-1;;;-1;;/i2D3,9D,10D;1D3;7D,8D;;;;;
InChIKeyGUKCSMGUPZNPAP-HGYRXQRMSA-N
XLogP28.76
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001956.53
LogP ≤ 528.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine with MolForge

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Related Compounds

3,7-Diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium
CID 148489878
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;iridium
CID 153484602
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;iridium
CID 153502207
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;iridium
CID 153502216
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 154589444
8-(1-cyclopentylethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589533
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium
CID 154589543
4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589548
4-(3,5-dimethylbenzene-6-id-1-yl)-8-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589552
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 155619413
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 155619421
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;iridium
CID 155620622

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine?
The IUPAC name of 6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine (CID 159044053) is 6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine.
What is the SMILES notation for 6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine?
The canonical SMILES for 6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine is 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]C([2H])([2H])c1cc(C)[c-]c(-c2nccc3cc(C4CCCC4)ccc23)c1.[2H]c1nc(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2)c2ccc(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C(C)C)cc2c1[2H].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine?
The InChIKey is GUKCSMGUPZNPAP-HGYRXQRMSA-N. The full InChI is InChI=1S/2C22H22N.C20H20N.2C13H21F3O2.C11H8N.2Ir/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;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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2*7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;2*7,9-10,18H,4-6,8H2,1-3H3;1-6,8-9H;;/q3*-1;;;-1;;/i2D3,9D,10D;1D3;7D,8D;;;;;.
What are the key properties of 6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine?
6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine has a molecular weight of 1956.53 g/mol, XLogP of 28.76, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine is sourced from PubChem (CID 159044053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).