N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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

C137H84IrN19- — CID 161407286

About N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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

N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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 161407286) has the molecular formula C137H84IrN19- and a molecular weight of 2188.53 g/mol. Its IUPAC name is N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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: N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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: 161407286
• Molecular Formula: C137H84IrN19-
• Molecular Weight: 2188.53 g/mol
• Exact Mass: 2187.68
• IUPAC Name: N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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-c1nccc2ccccc12.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C60H42N4.C44H32N2.C18N12.C15H10N.Ir/c1-5-17-45(18-6-1)61(51-37-39-59-55(41-51)53-25-13-15-27-57(53)63(59)47-21-9-3-10-22-47)49-33-29-43(30-34-49)44-31-35-50(36-32-44)62(46-19-7-2-8-20-46)52-38-40-60-56(42-52)54-26-14-16-28-58(54)64(60)48-23-11-4-12-24-48;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-42H;1-32H;;1-7,9-11H;/q;;;-1
• InChIKey: YAGULWQKPWNFCC-UHFFFAOYSA-N
• XLogP: 35.57
• TPSA: 197.50 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2188.53
LogP ≤ 5	35.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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 N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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 161407286) is N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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 N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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 N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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-c1nccc2ccccc12.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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 YAGULWQKPWNFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N4.C44H32N2.C18N12.C15H10N.Ir/c1-5-17-45(18-6-1)61(51-37-39-59-55(41-51)53-25-13-15-27-57(53)63(59)47-21-9-3-10-22-47)49-33-29-43(30-34-49)44-31-35-50(36-32-44)62(46-19-7-2-8-20-46)52-38-40-60-56(42-52)54-26-14-16-28-58(54)64(60)48-23-11-4-12-24-48;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-42H;1-32H;;1-7,9-11H;/q;;;-1;.

What are the key properties of N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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?

N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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 2188.53 g/mol, XLogP of 35.57, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-phenylisoquinoline;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 161407286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).