1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole

C161H131N9 — CID 160689984

About 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole

1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole (PubChem CID 160689984) has the molecular formula C161H131N9 and a molecular weight of 2242.19 g/mol. Its IUPAC name is 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole
• PubChem CID: 160689984
• Molecular Formula: C161H131N9
• Molecular Weight: 2242.19 g/mol
• Exact Mass: 2240.37
• IUPAC Name: 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole
• SMILES: Cc1cccc(C(c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1.[2H]c1c([2H])c(-n2c([2H])c(C(C)(C)C)c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c(-n2c([2H])c(C(C)(C)C)c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H].[2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H].[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c1
• InChI: InChI=1S/C65H55N3.C36H24N2.C30H20N2.C30H32N2/c1-47-15-11-19-54(43-47)65(55-20-12-16-48(2)44-55)53-31-37-60(38-32-53)66(56-21-7-5-8-22-56)58-33-27-51(28-34-58)52-29-35-59(36-30-52)67(57-23-9-6-10-24-57)61-39-41-62(42-40-61)68(63-25-13-17-49(3)45-63)64-26-14-18-50(4)46-64;1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-29(2,3)25-19-31(27-16-9-7-14-23(25)27)21-12-11-13-22(18-21)32-20-26(30(4,5)6)24-15-8-10-17-28(24)32/h5-46,65H,1-4H3;1-24H;1-20H;7-20H,1-6H3/i;1D,2D,3D,4D,5D,6D,7D,8D,15D,16D,17D,18D,19D,20D,21D,22D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D;7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D
• InChIKey: RPGXSSYUNXJYEB-DOGFUDGQSA-N
• XLogP: 43.77
• TPSA: 39.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2242.19
LogP ≤ 5	43.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole?

The IUPAC name of 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole (CID 160689984) is 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole.

What is the SMILES notation for 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole?

The canonical SMILES for 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole is Cc1cccc(C(c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1.[2H]c1c([2H])c(-n2c([2H])c(C(C)(C)C)c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c(-n2c([2H])c(C(C)(C)C)c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H].[2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H].[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c1.

What is the InChIKey of 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole?

The InChIKey is RPGXSSYUNXJYEB-DOGFUDGQSA-N. The full InChI is InChI=1S/C65H55N3.C36H24N2.C30H20N2.C30H32N2/c1-47-15-11-19-54(43-47)65(55-20-12-16-48(2)44-55)53-31-37-60(38-32-53)66(56-21-7-5-8-22-56)58-33-27-51(28-34-58)52-29-35-59(36-30-52)67(57-23-9-6-10-24-57)61-39-41-62(42-40-61)68(63-25-13-17-49(3)45-63)64-26-14-18-50(4)46-64;1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-29(2,3)25-19-31(27-16-9-7-14-23(25)27)21-12-11-13-22(18-21)32-20-26(30(4,5)6)24-15-8-10-17-28(24)32/h5-46,65H,1-4H3;1-24H;1-20H;7-20H,1-6H3/i;1D,2D,3D,4D,5D,6D,7D,8D,15D,16D,17D,18D,19D,20D,21D,22D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D;7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D.

What are the key properties of 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole?

1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole has a molecular weight of 2242.19 g/mol, XLogP of 43.77, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[4-(N-[4-[bis(3-methylphenyl)methyl]phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;3-tert-butyl-1-[3-(3-tert-butyl-2,4,5,6,7-pentadeuterioindol-1-yl)-2,4,5,6-tetradeuteriophenyl]-2,4,5,6,7-pentadeuterioindole;1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]carbazole is sourced from PubChem (CID 160689984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).