bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane

C192H251F9Ir3N6O6Si2-6 — CID 159911088

IUPACbis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane
SMILESC.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.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc([Si](C)(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc([Si](C)(C)C)cc2c1[2H].[Ir].[Ir].[Ir]
InChIInChI=1S/4C26H30N.2C23H28NSi.3C13H21F3O2.3CH4.3Ir/c2*1-18-13-22(17-23(14-18)26(2,3)4)25-24-10-9-20(15-19-7-5-6-8-19)16-21(24)11-12-27-25;2*1-18-14-22(17-23(15-18)26(2,3)4)25-24-11-10-20(16-21(24)12-13-27-25)19-8-6-5-7-9-19;2*1-16-12-18(14-19(13-16)23(2,3)4)22-21-9-8-20(25(5,6)7)15-17(21)10-11-24-22;3*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;;;;/h2*9-12,14,16-17,19H,5-8,15H2,1-4H3;2*10-13,15-17,19H,5-9H2,1-4H3;2*8-11,13-15H,1-7H3;3*7,9-10,18H,4-6,8H2,1-3H3;3*1H4;;;/q6*-1;;;;;;;;;/i2*11D,12D;2*12D,13D;2*10D,11D;;;;;;;;;
InChIKeyZFZQMDMGISHJPD-CYQTVLNISA-N
MW3555.03 g/mol
LogP55.64
Rot. Bonds35

About bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane

bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane (PubChem CID 159911088) has the molecular formula C192H251F9Ir3N6O6Si2-6 and a molecular weight of 3555.03 g/mol. Its IUPAC name is bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane.

Molecular Properties

Compound Namebis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane
PubChem CID159911088
Molecular FormulaC192H251F9Ir3N6O6Si2-6
Molecular Weight3555.03 g/mol
Exact Mass3554.86
IUPAC Namebis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane
SMILESC.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.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc([Si](C)(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc([Si](C)(C)C)cc2c1[2H].[Ir].[Ir].[Ir]
InChIInChI=1S/4C26H30N.2C23H28NSi.3C13H21F3O2.3CH4.3Ir/c2*1-18-13-22(17-23(14-18)26(2,3)4)25-24-10-9-20(15-19-7-5-6-8-19)16-21(24)11-12-27-25;2*1-18-14-22(17-23(15-18)26(2,3)4)25-24-11-10-20(16-21(24)12-13-27-25)19-8-6-5-7-9-19;2*1-16-12-18(14-19(13-16)23(2,3)4)22-21-9-8-20(25(5,6)7)15-17(21)10-11-24-22;3*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;;;;/h2*9-12,14,16-17,19H,5-8,15H2,1-4H3;2*10-13,15-17,19H,5-9H2,1-4H3;2*8-11,13-15H,1-7H3;3*7,9-10,18H,4-6,8H2,1-3H3;3*1H4;;;/q6*-1;;;;;;;;;/i2*11D,12D;2*12D,13D;2*10D,11D;;;;;;;;;
InChIKeyZFZQMDMGISHJPD-CYQTVLNISA-N
XLogP55.64
TPSA189.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003555.03
LogP ≤ 555.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane with MolForge

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Related Compounds

5-(4-tert-butyl-1H-naphthalen-1-id-2-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;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153502227
(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
(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]-dimethyl-propan-2-ylsilane;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155637609
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155637823
bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155637844
[1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155637880
(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-methylisoquinoline;iridium
CID 155637961
6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(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;iridium
CID 155637962
(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]-dimethyl-phenylsilane;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;iridium
CID 155638066
[3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155638079
(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-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;iridium
CID 155638099
(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]-dimethyl-phenylsilane;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155638180

Frequently Asked Questions

What is the IUPAC name of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane?
The IUPAC name of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane (CID 159911088) is bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane.
What is the SMILES notation for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane?
The canonical SMILES for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane is C.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.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc([Si](C)(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc([Si](C)(C)C)cc2c1[2H].[Ir].[Ir].[Ir].
What is the InChIKey of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane?
The InChIKey is ZFZQMDMGISHJPD-CYQTVLNISA-N. The full InChI is InChI=1S/4C26H30N.2C23H28NSi.3C13H21F3O2.3CH4.3Ir/c2*1-18-13-22(17-23(14-18)26(2,3)4)25-24-10-9-20(15-19-7-5-6-8-19)16-21(24)11-12-27-25;2*1-18-14-22(17-23(15-18)26(2,3)4)25-24-11-10-20(16-21(24)12-13-27-25)19-8-6-5-7-9-19;2*1-16-12-18(14-19(13-16)23(2,3)4)22-21-9-8-20(25(5,6)7)15-17(21)10-11-24-22;3*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;;;;/h2*9-12,14,16-17,19H,5-8,15H2,1-4H3;2*10-13,15-17,19H,5-9H2,1-4H3;2*8-11,13-15H,1-7H3;3*7,9-10,18H,4-6,8H2,1-3H3;3*1H4;;;/q6*-1;;;;;;;;;/i2*11D,12D;2*12D,13D;2*10D,11D;;;;;;;;;.
What are the key properties of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane?
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane has a molecular weight of 3555.03 g/mol, XLogP of 55.64, 35 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(cyclopentylmethyl)-3,4-dideuterioisoquinoline);bis([1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinolin-6-yl]-trimethylsilane);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane is sourced from PubChem (CID 159911088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).