1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline

C130H122Ir6N9O10-7 — CID 159532887

IUPAC1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline
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-]1=C(C2=CC=C3C=CC=CC3[N-]2)CCC=C1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2c(nc1-c1ccccc1)CCCC2.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C20H17N2.C20H13N2.C19H18N.C16H11N2.C15H10N.C15H13N.5C5H8O2.6Ir/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;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;1-2,4-5,8-11,14H,3,7H2;5*3,6H,1-2H3;;;;;;/q5*-1;-2;;;;;;;;;;;
InChIKeyPIXLCUGCHKVCIN-UHFFFAOYSA-N
MW3123.76 g/mol
LogP30.50
Rot. Bonds14

About 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline (PubChem CID 159532887) has the molecular formula C130H122Ir6N9O10-7 and a molecular weight of 3123.76 g/mol. Its IUPAC name is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline.

Molecular Properties

Compound Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline
PubChem CID159532887
Molecular FormulaC130H122Ir6N9O10-7
Molecular Weight3123.76 g/mol
Exact Mass3126.71
IUPAC Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline
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-]1=C(C2=CC=C3C=CC=CC3[N-]2)CCC=C1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2c(nc1-c1ccccc1)CCCC2.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C20H17N2.C20H13N2.C19H18N.C16H11N2.C15H10N.C15H13N.5C5H8O2.6Ir/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;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;1-2,4-5,8-11,14H,3,7H2;5*3,6H,1-2H3;;;;;;/q5*-1;-2;;;;;;;;;;;
InChIKeyPIXLCUGCHKVCIN-UHFFFAOYSA-N
XLogP30.50
TPSA303.72 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003123.76
LogP ≤ 530.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline with MolForge

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Launch Full Analysis

Related Compounds

CID 158472275
CID 158472275
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 160844460
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
2-acetyl-3-hydroxycyclohex-2-en-1-one;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;2-(4-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum
CID 159608441
2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline
CID 163539667
5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 159060068
3,5-diphenyl-2-phenylpyrazine;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 160805450
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 159287559

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline?
The IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline (CID 159532887) is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline.
What is the SMILES notation for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline?
The canonical SMILES for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline 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-]1=C(C2=CC=C3C=CC=CC3[N-]2)CCC=C1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[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;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline?
The InChIKey is PIXLCUGCHKVCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2.C20H13N2.C19H18N.C16H11N2.C15H10N.C15H13N.5C5H8O2.6Ir/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;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;1-2,4-5,8-11,14H,3,7H2;5*3,6H,1-2H3;;;;;;/q5*-1;-2;;;;;;;;;;;.
What are the key properties of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline?
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline has a molecular weight of 3123.76 g/mol, XLogP of 30.50, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;2-cyclohexa-1,3-dien-1-yl-8aH-quinolin-1-ide;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-phenylisoquinoline;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline;2-phenyl-3-phenyl-5,6,7,8-tetrahydroquinoxaline is sourced from PubChem (CID 159532887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).