bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium)

C118H142F2Ir2N4O4-4 — CID 161397959

IUPACbis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium)
SMILESCCC(CC)C(=O)C=C(O)C(CC)CCF.CCC(CC)C(=O)C=C(O)C(CC)CCF.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[Ir].[Ir]
InChIInChI=1S/4C23H24N.2C13H23FO2.2Ir/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*1-16-12-17(2)14-21(13-16)23-22-9-8-19(15-20(22)10-11-24-23)18-6-4-3-5-7-18;2*1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;;/h2*7-12,15,18H,3-6,14H2,1-2H3;2*8-13,15,18H,3-7H2,1-2H3;2*9-11,16H,4-8H2,1-3H3;;/q4*-1;;;;/i2*9D,10D;2*10D,11D;;;;
InChIKeyALWWAHGTJGEADX-ZJYVLTCNSA-N
MW2110.94 g/mol
LogP32.47
Rot. Bonds26

About bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium)

bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium) (PubChem CID 161397959) has the molecular formula C118H142F2Ir2N4O4-4 and a molecular weight of 2110.94 g/mol. Its IUPAC name is bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium).

Molecular Properties

Compound Namebis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium)
PubChem CID161397959
Molecular FormulaC118H142F2Ir2N4O4-4
Molecular Weight2110.94 g/mol
Exact Mass2111.08
IUPAC Namebis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium)
SMILESCCC(CC)C(=O)C=C(O)C(CC)CCF.CCC(CC)C(=O)C=C(O)C(CC)CCF.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[Ir].[Ir]
InChIInChI=1S/4C23H24N.2C13H23FO2.2Ir/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*1-16-12-17(2)14-21(13-16)23-22-9-8-19(15-20(22)10-11-24-23)18-6-4-3-5-7-18;2*1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;;/h2*7-12,15,18H,3-6,14H2,1-2H3;2*8-13,15,18H,3-7H2,1-2H3;2*9-11,16H,4-8H2,1-3H3;;/q4*-1;;;;/i2*9D,10D;2*10D,11D;;;;
InChIKeyALWWAHGTJGEADX-ZJYVLTCNSA-N
XLogP32.47
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002110.94
LogP ≤ 532.47
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-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium) with MolForge

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Related Compounds

6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459207
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459313
bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459146
6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459309
bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459188
bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155639353
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
CID 162459301
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459261
6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one
CID 162459380
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
6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 162459282
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)
CID 157412989

Frequently Asked Questions

What is the IUPAC name of bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium)?
The IUPAC name of bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium) (CID 161397959) is bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium).
What is the SMILES notation for bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium)?
The canonical SMILES for bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium) is CCC(CC)C(=O)C=C(O)C(CC)CCF.CCC(CC)C(=O)C=C(O)C(CC)CCF.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[Ir].[Ir].
What is the InChIKey of bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium)?
The InChIKey is ALWWAHGTJGEADX-ZJYVLTCNSA-N. The full InChI is InChI=1S/4C23H24N.2C13H23FO2.2Ir/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*1-16-12-17(2)14-21(13-16)23-22-9-8-19(15-20(22)10-11-24-23)18-6-4-3-5-7-18;2*1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;;/h2*7-12,15,18H,3-6,14H2,1-2H3;2*8-13,15,18H,3-7H2,1-2H3;2*9-11,16H,4-8H2,1-3H3;;/q4*-1;;;;/i2*9D,10D;2*10D,11D;;;;.
What are the key properties of bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium)?
bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium) has a molecular weight of 2110.94 g/mol, XLogP of 32.47, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one);bis(iridium) is sourced from PubChem (CID 161397959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).