1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline

C114H107Ir4N7O2-4 — CID 157203822

IUPAC1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline
SMILESCC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C41H38N.C34H33N4.C19H18N.C15H10N.C5H8O2.4Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;;;;/h7-11,13-27H,1-6H3;7-10,12-22H,1-6H3;4-8,10-13H,1-3H3;1-7,9-11H;3,6H,1-2H3;;;;/q4*-1;;;;;
InChIKeyLWEXJDQTRXLZAK-UHFFFAOYSA-N
MW2376.02 g/mol
LogP29.36
Rot. Bonds11

About 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline

1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline (PubChem CID 157203822) has the molecular formula C114H107Ir4N7O2-4 and a molecular weight of 2376.02 g/mol. Its IUPAC name is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline.

Molecular Properties

Compound Name1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline
PubChem CID157203822
Molecular FormulaC114H107Ir4N7O2-4
Molecular Weight2376.02 g/mol
Exact Mass2377.70
IUPAC Name1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline
SMILESCC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C41H38N.C34H33N4.C19H18N.C15H10N.C5H8O2.4Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;;;;/h7-11,13-27H,1-6H3;7-10,12-22H,1-6H3;4-8,10-13H,1-3H3;1-7,9-11H;3,6H,1-2H3;;;;/q4*-1;;;;;
InChIKeyLWEXJDQTRXLZAK-UHFFFAOYSA-N
XLogP29.36
TPSA127.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002376.02
LogP ≤ 529.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline with MolForge

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Related Compounds

3-(2,3-dihydro-1H-inden-4-yl)-6-(1,2,3,5-tetrahydroinden-5-id-4-yl)-1,2,4,5-tetrazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);iridium(3+);1-methyl-3-(4-methylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-id-1-yl)-6-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4,5-tetrazine;1-phenylisoquinoline;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine
CID 157096655
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine
CID 157103356
5-(2,6-Dimethylphenyl)-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;tris(5-(2,6-dimethylphenyl)-2-phenylpyridine);2,4-diphenyl-6-[6-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine;tris(iridium)
CID 157396470
4-Hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(3-phenylbenzo[f]quinazoline);3-phenylisoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzo[h]quinazoline
CID 157783136
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(trifluoromethyl)naphthalen-2-yl]pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);methane
CID 158009594
carbanide;2-(5,7-dimethyl-1H-naphthalen-1-id-2-yl)pyridine;2,4-diphenyl-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;1-[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3,5-dimethylbenzene-6-ide;4-hydroxypent-3-en-2-one;bis(iridium);bis(iridium(3+));[1-(1-phenylethylideneamino)naphthalen-2-yl]methylideneazanide;bis(6-phenyl-3-phenylbenzo[f]quinazoline);3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline
CID 158026365
[(2Z)-5-(3,5-dimethylbenzene-6-id-1-yl)hexa-2,4-dienylidene]azanide;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;2-[3,5-di(propan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);2-[7-(2-methylpropyl)-3H-naphthalen-3-id-2-yl]pyridine;1-phenylisoquinoline;bis(6-phenyl-3-phenylbenzo[f]quinazoline);bis(4-phenyl-2-phenylbenzo[h]quinazoline);[phenyl-[1-(1-phenylethylideneamino)naphthalen-2-yl]methylidene]azanide;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline
CID 158060240
3-(5-butan-2-yl-4-fluoro-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;4-butan-2-yl-2-(2-phenylpropan-2-yl)pyridine;7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;tris(iridium);2-[3-(3-methylbutyl)-5H-pyrazol-5-id-1-yl]pyridine;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 158211251
CID 158292786
CID 158292786
2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-(4,4-dimethylcyclohexyl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-[(1-methylcyclopentyl)methyl]isoquinoline;tetrakis(iridium);2-methyl-6-phenylpyridine;2-(6-phenyl-3-pyridinyl)-4,6-di(propan-2-yl)-1,3,5-triazine
CID 158353694
4-hydroxy-3-methylpent-3-en-2-one;4-hydroxypent-3-en-2-one;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;tris(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 158672566
6-Hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline
CID 158788503

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline?
The IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline (CID 157203822) is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline.
What is the SMILES notation for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline?
The canonical SMILES for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline is CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline?
The InChIKey is LWEXJDQTRXLZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N.C34H33N4.C19H18N.C15H10N.C5H8O2.4Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;;;;/h7-11,13-27H,1-6H3;7-10,12-22H,1-6H3;4-8,10-13H,1-3H3;1-7,9-11H;3,6H,1-2H3;;;;/q4*-1;;;;;.
What are the key properties of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline?
1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline has a molecular weight of 2376.02 g/mol, XLogP of 29.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);1-phenylisoquinoline is sourced from PubChem (CID 157203822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).