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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole

C93H79Ir2N10O4+ — CID 160793478

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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cnc(-c2[c-]cccc2)c(C)n1.[Ir].[Ir].[c-]1ccccc1-c1nccn1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(-n2cc[n+]3c2-c2ccccc2C3)cc1
InChIInChI=1S/C20H13N2.C20H15N2.C16H13N2.C15H11N2.C12H11N2.2C5H8O2.2Ir/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;1-2-7-14(8-3-1)18-11-10-17-12-13-6-4-5-9-15(13)16(17)18;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-9-8-13-12(10(2)14-9)11-6-4-3-5-7-11;2*1-4(6)3-5(2)7;;/h1-11H,12H2;1-13H,14H2;1-11H,12H2;1-7,9-12H;3-6,8H,1-2H3;2*3,6H,1-2H3;;/q3*+1;2*-1;;;;
InChIKeyCHHICCDJCFGTLP-UHFFFAOYSA-N
MW1785.15 g/mol
LogP18.76
Rot. Bonds7

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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole

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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole (PubChem CID 160793478) has the molecular formula C93H79Ir2N10O4+ and a molecular weight of 1785.15 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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole.

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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole
PubChem CID160793478
Molecular FormulaC93H79Ir2N10O4+
Molecular Weight1785.15 g/mol
Exact Mass1785.55
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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cnc(-c2[c-]cccc2)c(C)n1.[Ir].[Ir].[c-]1ccccc1-c1nccn1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(-n2cc[n+]3c2-c2ccccc2C3)cc1
InChIInChI=1S/C20H13N2.C20H15N2.C16H13N2.C15H11N2.C12H11N2.2C5H8O2.2Ir/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;1-2-7-14(8-3-1)18-11-10-17-12-13-6-4-5-9-15(13)16(17)18;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-9-8-13-12(10(2)14-9)11-6-4-3-5-7-11;2*1-4(6)3-5(2)7;;/h1-11H,12H2;1-13H,14H2;1-11H,12H2;1-7,9-12H;3-6,8H,1-2H3;2*3,6H,1-2H3;;/q3*+1;2*-1;;;;
InChIKeyCHHICCDJCFGTLP-UHFFFAOYSA-N
XLogP18.76
TPSA144.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.15
LogP ≤ 518.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole with MolForge

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Related Compounds

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;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 161479203
CID 159313673
CID 159313673
CID 161087974
CID 161087974
CID 161343451
CID 161343451
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;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,11(16),12,14-octaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;(Z)-4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;pentakis(2-phenylpyridine);9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;platinum;(3Z)-7H-pyrido[1,2-c][1,3,5]diazaboronin-8-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 162141166
9-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2,4,6,10,12-pentaene;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;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,11(16),12,14-octaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);methane;4-methyl-2-phenylpyrimidine;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(2-phenylpyridine);9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;platinum;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;3,4,5-trideuterio-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine
CID 159604703
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
CID 162103608
CID 162103608
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4,5-dimethyl-2-phenylimidazole);1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;bis(1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole);tetrakis(iridium);1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;2-phenylpyridine
CID 160750814
(Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 154625632
(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
CID 156674454

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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole?
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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole (CID 160793478) 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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole.
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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole?
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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cnc(-c2[c-]cccc2)c(C)n1.[Ir].[Ir].[c-]1ccccc1-c1nccn1-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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole?
The InChIKey is CHHICCDJCFGTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2.C20H15N2.C16H13N2.C15H11N2.C12H11N2.2C5H8O2.2Ir/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;1-2-7-14(8-3-1)18-11-10-17-12-13-6-4-5-9-15(13)16(17)18;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-9-8-13-12(10(2)14-9)11-6-4-3-5-7-11;2*1-4(6)3-5(2)7;;/h1-11H,12H2;1-13H,14H2;1-11H,12H2;1-7,9-12H;3-6,8H,1-2H3;2*3,6H,1-2H3;;/q3*+1;2*-1;;;;.
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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole?
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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole has a molecular weight of 1785.15 g/mol, XLogP of 18.76, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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;3,5-dimethyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);bis(iridium);1-phenyl-5H-imidazo[2,1-a]isoindol-4-ium;5-phenyl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylimidazole is sourced from PubChem (CID 160793478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).