benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene

C162H142F2Ir3N15O4-3 — CID 158712515

About benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene

benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene (PubChem CID 158712515) has the molecular formula C162H142F2Ir3N15O4-3 and a molecular weight of 2977.67 g/mol. Its IUPAC name is benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene.

Molecular Properties

• Compound Name: benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene
• PubChem CID: 158712515
• Molecular Formula: C162H142F2Ir3N15O4-3
• Molecular Weight: 2977.67 g/mol
• Exact Mass: 2978.02
• IUPAC Name: benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene
• SMILES: C.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.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.CC([NH-])=C/C(C)=N/c1ccccc1.CN1C=CN2c3c(ccc4c3oc3ccccc34)CC12.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.c1ccccc1
• InChI: InChI=1S/C27H18N.C22H25N2.C18H16N3.C17H14N2O.C15H8F2N.C15H10NO.C14H12N2.C11H13N2.C11H8N.C6H6.C5H8O2.CH4.3Ir/c1-4-10-20(11-5-1)23-16-17-26-25(18-23)24(21-12-6-2-7-13-21)19-27(28-26)22-14-8-3-9-15-22;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;1-11(2)21-19-17-15-8-4-3-7-13(15)14-9-5-6-12-10-20(21)18(17)16(12)14;1-18-8-9-19-15(18)10-11-6-7-13-12-4-2-3-5-14(12)20-17(13)16(11)19;16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;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;1-9(12)8-10(2)13-11-6-4-3-5-7-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-4-6-5-3-1;1-4(6)3-5(2)7;;;;/h1-14,16-19H;5-13,15-16H,14H2,1-4H3;3-9,11H,10H2,1-2H3;2-9,15H,10H2,1H3;1-5,7-9H;2-9H,1H2;1-8,10,14H,9H2;3-8,12H,1-2H3;1-6,8-9H;1-6H;3,6H,1-2H3;1H4;;;/q-1;2*+1;;2*-1;;2*-1;;;;;;/b;;;;;;;9-8?,13-10+
• InChIKey: YNQLREBTDGGSCE-RCJKRZALSA-N
• XLogP: 38.79
• TPSA: 190.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2977.67
LogP ≤ 5	38.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene?

The IUPAC name of benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene (CID 158712515) is benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene.

What is the SMILES notation for benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene?

The canonical SMILES for benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene is C.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.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.CC([NH-])=C/C(C)=N/c1ccccc1.CN1C=CN2c3c(ccc4c3oc3ccccc34)CC12.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.c1ccccc1.

What is the InChIKey of benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene?

The InChIKey is YNQLREBTDGGSCE-RCJKRZALSA-N. The full InChI is InChI=1S/C27H18N.C22H25N2.C18H16N3.C17H14N2O.C15H8F2N.C15H10NO.C14H12N2.C11H13N2.C11H8N.C6H6.C5H8O2.CH4.3Ir/c1-4-10-20(11-5-1)23-16-17-26-25(18-23)24(21-12-6-2-7-13-21)19-27(28-26)22-14-8-3-9-15-22;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;1-11(2)21-19-17-15-8-4-3-7-13(15)14-9-5-6-12-10-20(21)18(17)16(12)14;1-18-8-9-19-15(18)10-11-6-7-13-12-4-2-3-5-14(12)20-17(13)16(11)19;16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;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;1-9(12)8-10(2)13-11-6-4-3-5-7-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-4-6-5-3-1;1-4(6)3-5(2)7;;;;/h1-14,16-19H;5-13,15-16H,14H2,1-4H3;3-9,11H,10H2,1-2H3;2-9,15H,10H2,1H3;1-5,7-9H;2-9H,1H2;1-8,10,14H,9H2;3-8,12H,1-2H3;1-6,8-9H;1-6H;3,6H,1-2H3;1H4;;;/q-1;2*+1;;2*-1;;2*-1;;;;;;/b;;;;;;;9-8?,13-10+;;;;;;;.

What are the key properties of benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene?

benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene has a molecular weight of 2977.67 g/mol, XLogP of 38.79, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;tris(iridium);methane;2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenyliminopent-2-en-2-ylazanide;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 158712515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).