4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide

C135H112IrN22-2 — CID 157186280

About 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide

4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide (PubChem CID 157186280) has the molecular formula C135H112IrN22-2 and a molecular weight of 2234.75 g/mol. Its IUPAC name is 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide.

Molecular Properties

• Compound Name: 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
• PubChem CID: 157186280
• Molecular Formula: C135H112IrN22-2
• Molecular Weight: 2234.75 g/mol
• Exact Mass: 2233.91
• IUPAC Name: 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
• SMILES: CC(C)c1nc2c(nc1C(C)C)N1c3ccccc3CC1N2c1ccccc1.Cc1ccccc1-c1nc2c(nc1-c1ccccc1C)N1c3ccccc3CC1N2c1ccccc1.[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc(-c3ccccc3)c(-c3ccccc3)nc21.c1ccc(N2c3nc(-c4cccnc4)c(-c4cccnc4)nc3N3c4ccccc4CC23)cc1.c1ccc(N2c3nc4c(nc3N3c5ccccc5CC23)CCCC4)cc1
• InChI: InChI=1S/C32H26N4.C29H20N4.C28H20N6.C24H26N4.C22H20N4.Ir/c1-21-12-6-9-17-25(21)29-30(26-18-10-7-13-22(26)2)34-32-31(33-29)35(24-15-4-3-5-16-24)28-20-23-14-8-11-19-27(23)36(28)32;1-5-13-22(14-6-1)26-27(23-15-7-2-8-16-23)31-29-28(30-26)32(24-17-9-3-10-18-24)21-33(29)25-19-11-4-12-20-25;1-2-11-22(12-3-1)33-24-16-19-8-4-5-13-23(19)34(24)28-27(33)31-25(20-9-6-14-29-17-20)26(32-28)21-10-7-15-30-18-21;1-15(2)21-22(16(3)4)26-24-23(25-21)27(18-11-6-5-7-12-18)20-14-17-10-8-9-13-19(17)28(20)24;1-2-9-16(10-3-1)25-20-14-15-8-4-7-13-19(15)26(20)22-21(25)23-17-11-5-6-12-18(17)24-22;/h3-19,28H,20H2,1-2H3;1-19,21H;1-15,17-18,24H,16H2;5-13,15-16,20H,14H2,1-4H3;1-4,7-10,13,20H,5-6,11-12,14H2;/q;-2
• InChIKey: LCWCQLXLYJYFNI-UHFFFAOYSA-N
• XLogP: 30.81
• TPSA: 187.08 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2234.75
LogP ≤ 5	30.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide?

The IUPAC name of 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide (CID 157186280) is 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide.

What is the SMILES notation for 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide?

The canonical SMILES for 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide is CC(C)c1nc2c(nc1C(C)C)N1c3ccccc3CC1N2c1ccccc1.Cc1ccccc1-c1nc2c(nc1-c1ccccc1C)N1c3ccccc3CC1N2c1ccccc1.[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc(-c3ccccc3)c(-c3ccccc3)nc21.c1ccc(N2c3nc(-c4cccnc4)c(-c4cccnc4)nc3N3c4ccccc4CC23)cc1.c1ccc(N2c3nc4c(nc3N3c5ccccc5CC23)CCCC4)cc1.

What is the InChIKey of 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide?

The InChIKey is LCWCQLXLYJYFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4.C29H20N4.C28H20N6.C24H26N4.C22H20N4.Ir/c1-21-12-6-9-17-25(21)29-30(26-18-10-7-13-22(26)2)34-32-31(33-29)35(24-15-4-3-5-16-24)28-20-23-14-8-11-19-27(23)36(28)32;1-5-13-22(14-6-1)26-27(23-15-7-2-8-16-23)31-29-28(30-26)32(24-17-9-3-10-18-24)21-33(29)25-19-11-4-12-20-25;1-2-11-22(12-3-1)33-24-16-19-8-4-5-13-23(19)34(24)28-27(33)31-25(20-9-6-14-29-17-20)26(32-28)21-10-7-15-30-18-21;1-15(2)21-22(16(3)4)26-24-23(25-21)27(18-11-6-5-7-12-18)20-14-17-10-8-9-13-19(17)28(20)24;1-2-9-16(10-3-1)25-20-14-15-8-4-7-13-19(15)26(20)22-21(25)23-17-11-5-6-12-18(17)24-22;/h3-19,28H,20H2,1-2H3;1-19,21H;1-15,17-18,24H,16H2;5-13,15-16,20H,14H2,1-4H3;1-4,7-10,13,20H,5-6,11-12,14H2;/q;-2;;;;.

What are the key properties of 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide?

4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide has a molecular weight of 2234.75 g/mol, XLogP of 30.81, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(2-methylphenyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;iridium;8-phenyl-4,5-di(propan-2-yl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;8-phenyl-4,5-dipyridin-3-yl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;11-phenyl-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,12,14(19)-hexaene;1,5,6-triphenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide is sourced from PubChem (CID 157186280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).