1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine

C167H140Ir2N13O3+ — CID 163662710

About 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine

1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine (PubChem CID 163662710) has the molecular formula C167H140Ir2N13O3+ and a molecular weight of 2768.52 g/mol. Its IUPAC name is 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine.

Molecular Properties

• Compound Name: 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine
• PubChem CID: 163662710
• Molecular Formula: C167H140Ir2N13O3+
• Molecular Weight: 2768.52 g/mol
• Exact Mass: 2768.09
• IUPAC Name: 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine
• SMILES: C1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC1(C)c2ccc[c-]c2-c2[c-]ccc3cccc1c23.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.[2H]c1cc2c(c([2H])c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2
• InChI: InChI=1S/C25H21N2.C24H17N2.C22H25N2.C20H15N2.C19H14.C15H10NO.C14H12N2.C12H10N.C11H8N.C5H8O2.2Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-19(2)16-11-4-3-9-14(16)15-10-5-7-13-8-6-12-17(19)18(13)15;1-11-13(14-7-4-5-9-16-14)10-12-6-2-3-8-15(12)17-11;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-8,11-12H,1-2H3;2-9H,1H2;1-8,10,14H,9H2;1-8H,9H2;1-6,8-9H;3,6H,1-2H3;;/q4*+1;-2;-1;;+1;-1;;;/i;;;;;;;1D,2D,3D,4D,5D,7D,8D
• InChIKey: GLESEPMSXHFKGB-TZBMQUEESA-N
• XLogP: 35.74
• TPSA: 117.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2768.52
LogP ≤ 5	35.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine?

The IUPAC name of 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine (CID 163662710) is 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine.

What is the SMILES notation for 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine?

The canonical SMILES for 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine is C1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC1(C)c2ccc[c-]c2-c2[c-]ccc3cccc1c23.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.[2H]c1cc2c(c([2H])c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2.

What is the InChIKey of 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine?

The InChIKey is GLESEPMSXHFKGB-TZBMQUEESA-N. The full InChI is InChI=1S/C25H21N2.C24H17N2.C22H25N2.C20H15N2.C19H14.C15H10NO.C14H12N2.C12H10N.C11H8N.C5H8O2.2Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-19(2)16-11-4-3-9-14(16)15-10-5-7-13-8-6-12-17(19)18(13)15;1-11-13(14-7-4-5-9-16-14)10-12-6-2-3-8-15(12)17-11;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-8,11-12H,1-2H3;2-9H,1H2;1-8,10,14H,9H2;1-8H,9H2;1-6,8-9H;3,6H,1-2H3;;/q4*+1;-2;-1;;+1;-1;;;/i;;;;;;;1D,2D,3D,4D,5D,7D,8D;;;;.

What are the key properties of 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine?

1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine has a molecular weight of 2768.52 g/mol, XLogP of 35.74, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,2,3,4,7,8,9-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;2-phenylpyridine is sourced from PubChem (CID 163662710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).