8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine)

C140H110Ir3N13O4 — CID 157285266

IUPAC8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(-n2cc[n+]3c2-c2ccccc2C3)cc1
InChIInChI=1S/C20H13N2.C20H15N2.C19H13N2.C16H13N2.5C11H8N.2C5H8O2.3Ir/c1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;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;1-2-7-14(8-3-1)18-11-10-17-12-13-6-4-5-9-15(13)16(17)18;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-11H,12H2;5*1-6,8-9H;2*3,6H,1-2H3;;;/q2*+1;-1;+1;5*-1;;;;;+3
InChIKeyZAHKGFYADVBRLU-UHFFFAOYSA-N
MW2615.16 g/mol
LogP30.09
Rot. Bonds11

About 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine)

8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine) (PubChem CID 157285266) has the molecular formula C140H110Ir3N13O4 and a molecular weight of 2615.16 g/mol. Its IUPAC name is 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine).

Molecular Properties

Compound Name8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine)
PubChem CID157285266
Molecular FormulaC140H110Ir3N13O4
Molecular Weight2615.16 g/mol
Exact Mass2615.77
IUPAC Name8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(-n2cc[n+]3c2-c2ccccc2C3)cc1
InChIInChI=1S/C20H13N2.C20H15N2.C19H13N2.C16H13N2.5C11H8N.2C5H8O2.3Ir/c1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;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;1-2-7-14(8-3-1)18-11-10-17-12-13-6-4-5-9-15(13)16(17)18;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-11H,12H2;5*1-6,8-9H;2*3,6H,1-2H3;;;/q2*+1;-1;+1;5*-1;;;;;+3
InChIKeyZAHKGFYADVBRLU-UHFFFAOYSA-N
XLogP30.09
TPSA182.78 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002615.16
LogP ≤ 530.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine) with MolForge

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Related Compounds

CID 157083796
CID 157083796
9-[4-[4-[[4-(4-Carbazol-9-ylphenyl)-3-methylphenyl]methyl]-2-methylphenyl]phenyl]carbazole;9-[4-[4-[(4-carbazol-9-ylphenyl)methyl]phenyl]phenyl]carbazole;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(2-phenylpyridine);5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;9-[4-(4-pyrido[2,3-b]indol-9-ylphenyl)phenyl]pyrido[2,3-b]indole;5-[4-[2-[4-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrido[3,2-b]indole;rhodium(2+);8-[4-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157088916
CID 157110314
CID 157110314
CID 157186529
CID 157186529
CID 157192347
CID 157192347
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
CID 157333042
CID 157333042
7-(2,2-dimethylpropyl)-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;10-fluoro-7-hexyl-2,3-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;7-hexyl-2,3-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;N-[3-[4-(4-hexylphenyl)-2,6-dimethylphenyl]-2-phenylimidazol-4-yl]acetamide;3-[4-(4-hexylphenyl)-2,6-di(propan-2-yl)phenyl]-6,7-dimethyl-10-(trifluoromethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium);molecular hydrogen
CID 157394573
Tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate
CID 157402559
CID 157430801
CID 157430801
CID 157436407
CID 157436407
2-[4,5-Bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;4-hydroxy-3-methylpent-3-en-2-one;tetrakis(4-hydroxypent-3-en-2-one);2-(4-methyl-2-pyridinyl)benzimidazol-1-ide;platinum;bis(2-pyridin-2-ylbenzimidazol-1-ide);4,5,6,7-tetrafluoro-2-pyridin-2-ylbenzimidazol-1-ide
CID 157460312

Frequently Asked Questions

What is the IUPAC name of 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine)?
The IUPAC name of 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine) (CID 157285266) is 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine).
What is the SMILES notation for 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine)?
The canonical SMILES for 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(-n2cc[n+]3c2-c2ccccc2C3)cc1.
What is the InChIKey of 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine)?
The InChIKey is ZAHKGFYADVBRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2.C20H15N2.C19H13N2.C16H13N2.5C11H8N.2C5H8O2.3Ir/c1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;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;1-2-7-14(8-3-1)18-11-10-17-12-13-6-4-5-9-15(13)16(17)18;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-11H,12H2;5*1-6,8-9H;2*3,6H,1-2H3;;;/q2*+1;-1;+1;5*-1;;;;;+3.
What are the key properties of 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine)?
8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine) has a molecular weight of 2615.16 g/mol, XLogP of 30.09, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,15,17,19-decaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;pentakis(2-phenylpyridine) is sourced from PubChem (CID 157285266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).