1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline

C165H153F3Ir6N13O10OsP2-4 — CID 157210358

IUPAC1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.C[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Os+].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2c(nc1-c1ccccc1)CCCC2.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C20H17N2.C20H13N2.C19H18N.C16H11N2.2C15H10N.2C13H13P.C9H6F3N4.5C5H8O2.6Ir.Os/c2*1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;5*1-4(6)3-5(2)7;;;;;;;/h1-6,9-11H,7-8,13-14H2;1-11,13-14H;4-8,10-13H,1-3H3;1-9,11-12H;1-7,9-11H;1-6,8-11H;2*2-11H,1H3;2-4H,1H3;5*3,6H,1-2H3;;;;;;;/q6*-1;;;-1;;;;;;;;;;;;+1/p+2
InChIKeyHJBUONLDGHZGBX-UHFFFAOYSA-P
MW3940.59 g/mol
LogP37.22
Rot. Bonds19

About 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline (PubChem CID 157210358) has the molecular formula C165H153F3Ir6N13O10OsP2-4 and a molecular weight of 3940.59 g/mol. Its IUPAC name is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline.

Molecular Properties

Compound Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline
PubChem CID157210358
Molecular FormulaC165H153F3Ir6N13O10OsP2-4
Molecular Weight3940.59 g/mol
Exact Mass3944.87
IUPAC Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.C[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Os+].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2c(nc1-c1ccccc1)CCCC2.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C20H17N2.C20H13N2.C19H18N.C16H11N2.2C15H10N.2C13H13P.C9H6F3N4.5C5H8O2.6Ir.Os/c2*1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;5*1-4(6)3-5(2)7;;;;;;;/h1-6,9-11H,7-8,13-14H2;1-11,13-14H;4-8,10-13H,1-3H3;1-9,11-12H;1-7,9-11H;1-6,8-11H;2*2-11H,1H3;2-4H,1H3;5*3,6H,1-2H3;;;;;;;/q6*-1;;;-1;;;;;;;;;;;;+1/p+2
InChIKeyHJBUONLDGHZGBX-UHFFFAOYSA-P
XLogP37.22
TPSA355.28 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003940.59
LogP ≤ 537.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline with MolForge

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Related Compounds

CID 157110314
CID 157110314
CID 157186529
CID 157186529
CID 157192347
CID 157192347
tetrakis(iridium);tetrakis(3-(3-methylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);2-phenylpyridine;2,2,6,6-tetramethylheptane-3,5-diol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157283311
CID 157333042
CID 157333042
CID 157436407
CID 157436407
4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-naphthalen-3-id-2-yl)imidazo[1,5-a]pyridine;3-phenylimidazo[5,1-a]isoquinoline;bis(3-phenylimidazo[1,5-a]pyridine);3-[3-(trifluoromethyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine
CID 157469702
CID 157485712
CID 157485712
7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;N,N-diphenyl-6H-pyrido[2,1-a]isoindol-5-ium-2-amine;bis(4-hydroxypent-3-en-2-one);tris(iridium);methane;5-methyl-2-phenylpyridine;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenylisoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-naphthalen-1-ide
CID 157500456
bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-3-phenylpyrazine;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylpyridine;platinum;2-pyridin-2-ylpyridine;ruthenium(1+);2-(3H-thiophen-3-id-2-yl)pyridine
CID 157521568
CID 157666053
CID 157666053
CID 157693906
CID 157693906

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline?
The IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline (CID 157210358) is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline.
What is the SMILES notation for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline?
The canonical SMILES for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.C[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Os+].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2c(nc1-c1ccccc1)CCCC2.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccnc1-c1ccccc1.
What is the InChIKey of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline?
The InChIKey is HJBUONLDGHZGBX-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H17N2.C20H13N2.C19H18N.C16H11N2.2C15H10N.2C13H13P.C9H6F3N4.5C5H8O2.6Ir.Os/c2*1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;5*1-4(6)3-5(2)7;;;;;;;/h1-6,9-11H,7-8,13-14H2;1-11,13-14H;4-8,10-13H,1-3H3;1-9,11-12H;1-7,9-11H;1-6,8-11H;2*2-11H,1H3;2-4H,1H3;5*3,6H,1-2H3;;;;;;;/q6*-1;;;-1;;;;;;;;;;;;+1/p+2.
What are the key properties of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline?
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline has a molecular weight of 3940.59 g/mol, XLogP of 37.22, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline;2-phenylquinoline is sourced from PubChem (CID 157210358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).