bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline

C94H76Ir5N7O4-7 — CID 159851490

IUPACbis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2nc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1C1[N-]c2ccccc2N1c1ccccc1.[c-]1ccccc1C1[N-]c2ccccc2N1c1ccccc1
InChIInChI=1S/2C19H14N2.C16H12N.2C15H10N.2C5H8O2.5Ir/c2*1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-12-11-14-9-5-6-10-15(14)17-16(12)13-7-3-2-4-8-13;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*1-4(6)3-5(2)7;;;;;/h2*1-9,11-14,19H;2-7,9-11H,1H3;1-7,9-11H;1-6,8-11H;2*3,6H,1-2H3;;;;;/q2*-2;3*-1;;;;;;;
InChIKeyLTDDLTQHVJQYPW-UHFFFAOYSA-N
MW2328.77 g/mol
LogP24.16
Rot. Bonds9

About bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline

bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline (PubChem CID 159851490) has the molecular formula C94H76Ir5N7O4-7 and a molecular weight of 2328.77 g/mol. Its IUPAC name is bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline.

Molecular Properties

Compound Namebis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline
PubChem CID159851490
Molecular FormulaC94H76Ir5N7O4-7
Molecular Weight2328.77 g/mol
Exact Mass2331.41
IUPAC Namebis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2nc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1C1[N-]c2ccccc2N1c1ccccc1.[c-]1ccccc1C1[N-]c2ccccc2N1c1ccccc1
InChIInChI=1S/2C19H14N2.C16H12N.2C15H10N.2C5H8O2.5Ir/c2*1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-12-11-14-9-5-6-10-15(14)17-16(12)13-7-3-2-4-8-13;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*1-4(6)3-5(2)7;;;;;/h2*1-9,11-14,19H;2-7,9-11H,1H3;1-7,9-11H;1-6,8-11H;2*3,6H,1-2H3;;;;;/q2*-2;3*-1;;;;;;;
InChIKeyLTDDLTQHVJQYPW-UHFFFAOYSA-N
XLogP24.16
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002328.77
LogP ≤ 524.16
H-Bond Donors ≤ 52
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'}

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Related Compounds

CID 162103608
CID 162103608
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-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 158857908
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
4,5-dimethyl-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-phenylquinoline;2-phenyl-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine
CID 157152202
3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline
CID 157361435
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
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);decakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-phenylquinoline;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylquinoline
CID 159021460
4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine
CID 157454984
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline?
The IUPAC name of bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline (CID 159851490) is bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline.
What is the SMILES notation for bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline?
The canonical SMILES for bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2nc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1C1[N-]c2ccccc2N1c1ccccc1.[c-]1ccccc1C1[N-]c2ccccc2N1c1ccccc1.
What is the InChIKey of bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline?
The InChIKey is LTDDLTQHVJQYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14N2.C16H12N.2C15H10N.2C5H8O2.5Ir/c2*1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-12-11-14-9-5-6-10-15(14)17-16(12)13-7-3-2-4-8-13;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*1-4(6)3-5(2)7;;;;;/h2*1-9,11-14,19H;2-7,9-11H,1H3;1-7,9-11H;1-6,8-11H;2*3,6H,1-2H3;;;;;/q2*-2;3*-1;;;;;;;.
What are the key properties of bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline?
bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline has a molecular weight of 2328.77 g/mol, XLogP of 24.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline is sourced from PubChem (CID 159851490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).