12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile

C128H77IrN20- — CID 160762424

About 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile (PubChem CID 160762424) has the molecular formula C128H77IrN20- and a molecular weight of 2087.38 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile.

Molecular Properties

• Compound Name: 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile
• PubChem CID: 160762424
• Molecular Formula: C128H77IrN20-
• Molecular Weight: 2087.38 g/mol
• Exact Mass: 2086.63
• IUPAC Name: 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile
• SMILES: [C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1
• InChI: InChI=1S/C60H44N2.C39H25N5.C18N12.C11H8N.Ir/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-34-23-13-11-21-30(34)32-25-24-31-29-20-10-12-22-33(29)43(35(31)36(32)44)28-18-8-3-9-19-28;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-44H;1-25H;;1-6,8-9H;/q;;;-1
• InChIKey: MCHJXKIZIZAQGL-UHFFFAOYSA-N
• XLogP: 31.69
• TPSA: 229.69 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2087.38
LogP ≤ 5	31.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

The IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile (CID 160762424) is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile.

What is the SMILES notation for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

The canonical SMILES for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile is [C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.

What is the InChIKey of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

The InChIKey is MCHJXKIZIZAQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2.C39H25N5.C18N12.C11H8N.Ir/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-34-23-13-11-21-30(34)32-25-24-31-29-20-10-12-22-33(29)43(35(31)36(32)44)28-18-8-3-9-19-28;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-44H;1-25H;;1-6,8-9H;/q;;;-1;.

What are the key properties of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile?

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile has a molecular weight of 2087.38 g/mol, XLogP of 31.69, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;2-phenylpyridine;11,16,17-triisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10-tricarbonitrile is sourced from PubChem (CID 160762424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).