bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane

C114H138F6Ir2N4O4-4 — CID 159096184

IUPACbis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane
SMILESC.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)cc(C)c2[2H])c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2[2H])c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2[2H])c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2[2H])c2ccc(CC3CCCC3)cc2c1[2H].[Ir].[Ir]
InChIInChI=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;;;;;;/i2*9D,10D,12D;2*7D,8D,10D;;;;;;
InChIKeyWGYIZCYCGKOLHM-ZALUIBIKSA-N
MW2138.88 g/mol
LogP33.08
Rot. Bonds24

About bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane

bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane (PubChem CID 159096184) has the molecular formula C114H138F6Ir2N4O4-4 and a molecular weight of 2138.88 g/mol. Its IUPAC name is bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane.

Molecular Properties

Compound Namebis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane
PubChem CID159096184
Molecular FormulaC114H138F6Ir2N4O4-4
Molecular Weight2138.88 g/mol
Exact Mass2139.07
IUPAC Namebis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane
SMILESC.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)cc(C)c2[2H])c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2[2H])c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2[2H])c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2[2H])c2ccc(CC3CCCC3)cc2c1[2H].[Ir].[Ir]
InChIInChI=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;;;;;;/i2*9D,10D,12D;2*7D,8D,10D;;;;;;
InChIKeyWGYIZCYCGKOLHM-ZALUIBIKSA-N
XLogP33.08
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002138.88
LogP ≤ 533.08
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 bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane with MolForge

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Related Compounds

(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
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium
CID 155620637
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium
CID 155620736
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155637550

Frequently Asked Questions

What is the IUPAC name of bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane?
The IUPAC name of bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane (CID 159096184) is bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane.
What is the SMILES notation for bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane?
The canonical SMILES for bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);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)cc(C)c2[2H])c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2[2H])c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2[2H])c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2[2H])c2ccc(CC3CCCC3)cc2c1[2H].[Ir].[Ir].
What is the InChIKey of bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane?
The InChIKey is WGYIZCYCGKOLHM-ZALUIBIKSA-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;;;;;;/i2*9D,10D,12D;2*7D,8D,10D;;;;;;.
What are the key properties of bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane?
bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane has a molecular weight of 2138.88 g/mol, XLogP of 33.08, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-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);methane is sourced from PubChem (CID 159096184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).