bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane

C236H304F8Ir4N8O8-8 — CID 159858232

IUPACbis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane
SMILESC.C.C.C.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccccc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccccc2c1[2H].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C24H28N.2C23H26N.2C21H22N.2C20H20N.4C14H24F2O2.4CH4.4Ir/c2*1-16(2)11-18-7-8-22-19(14-18)9-10-25-23(22)20-12-17(3)13-21(15-20)24(4,5)6;2*1-15(2)17-7-8-21-18(13-17)9-10-24-22(21)19-11-16(3)12-20(14-19)23(4,5)6;2*1-14-6-7-19-16(10-14)8-9-22-20(19)17-11-15(2)12-18(13-17)21(3,4)5;2*1-14-11-16(13-17(12-14)20(2,3)4)19-18-8-6-5-7-15(18)9-10-21-19;4*1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;;;;;;;;/h2*7-10,13-16H,11H2,1-6H3;2*7-10,12-15H,1-6H3;2*6-10,12-13H,1-5H3;2*5-10,12-13H,1-4H3;4*8,10-11,18H,5-7,9H2,1-4H3;4*1H4;;;;/q8*-1;;;;;;;;;;;;/i4*9D,10D;2*8D,9D;2*9D,10D;;;;;;;;;;;;
InChIKeyMRNOHLBJVUNUIG-MCBPMLABSA-N
MW4318.03 g/mol
LogP68.28
Rot. Bonds46

About bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane

bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane (PubChem CID 159858232) has the molecular formula C236H304F8Ir4N8O8-8 and a molecular weight of 4318.03 g/mol. Its IUPAC name is bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane.

Molecular Properties

Compound Namebis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane
PubChem CID159858232
Molecular FormulaC236H304F8Ir4N8O8-8
Molecular Weight4318.03 g/mol
Exact Mass4318.31
IUPAC Namebis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane
SMILESC.C.C.C.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccccc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccccc2c1[2H].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C24H28N.2C23H26N.2C21H22N.2C20H20N.4C14H24F2O2.4CH4.4Ir/c2*1-16(2)11-18-7-8-22-19(14-18)9-10-25-23(22)20-12-17(3)13-21(15-20)24(4,5)6;2*1-15(2)17-7-8-21-18(13-17)9-10-24-22(21)19-11-16(3)12-20(14-19)23(4,5)6;2*1-14-6-7-19-16(10-14)8-9-22-20(19)17-11-15(2)12-18(13-17)21(3,4)5;2*1-14-11-16(13-17(12-14)20(2,3)4)19-18-8-6-5-7-15(18)9-10-21-19;4*1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;;;;;;;;/h2*7-10,13-16H,11H2,1-6H3;2*7-10,12-15H,1-6H3;2*6-10,12-13H,1-5H3;2*5-10,12-13H,1-4H3;4*8,10-11,18H,5-7,9H2,1-4H3;4*1H4;;;;/q8*-1;;;;;;;;;;;;/i4*9D,10D;2*8D,9D;2*9D,10D;;;;;;;;;;;;
InChIKeyMRNOHLBJVUNUIG-MCBPMLABSA-N
XLogP68.28
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds46
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004318.03
LogP ≤ 568.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane with MolForge

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Launch Full Analysis

Related Compounds

CID 153466574
CID 153466574
CID 153466579
CID 153466579
1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium
CID 153484552
(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
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)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 155619454
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639274
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 155639279
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;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;iridium
CID 155639281
1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-deuterio-6-propan-2-ylisoquinoline;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 155639286
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;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639302

Frequently Asked Questions

What is the IUPAC name of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane?
The IUPAC name of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane (CID 159858232) is bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane.
What is the SMILES notation for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane?
The canonical SMILES for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane is C.C.C.C.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(CC(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccccc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccccc2c1[2H].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane?
The InChIKey is MRNOHLBJVUNUIG-MCBPMLABSA-N. The full InChI is InChI=1S/2C24H28N.2C23H26N.2C21H22N.2C20H20N.4C14H24F2O2.4CH4.4Ir/c2*1-16(2)11-18-7-8-22-19(14-18)9-10-25-23(22)20-12-17(3)13-21(15-20)24(4,5)6;2*1-15(2)17-7-8-21-18(13-17)9-10-24-22(21)19-11-16(3)12-20(14-19)23(4,5)6;2*1-14-6-7-19-16(10-14)8-9-22-20(19)17-11-15(2)12-18(13-17)21(3,4)5;2*1-14-11-16(13-17(12-14)20(2,3)4)19-18-8-6-5-7-15(18)9-10-21-19;4*1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;;;;;;;;/h2*7-10,13-16H,11H2,1-6H3;2*7-10,12-15H,1-6H3;2*6-10,12-13H,1-5H3;2*5-10,12-13H,1-4H3;4*8,10-11,18H,5-7,9H2,1-4H3;4*1H4;;;;/q8*-1;;;;;;;;;;;;/i4*9D,10D;2*8D,9D;2*9D,10D;;;;;;;;;;;;.
What are the key properties of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane?
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane has a molecular weight of 4318.03 g/mol, XLogP of 68.28, 46 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterioisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-methylisoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-(2-methylpropyl)isoquinoline);bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3,4-dideuterio-6-propan-2-ylisoquinoline);tetrakis(3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one);tetrakis(iridium);methane is sourced from PubChem (CID 159858232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).