4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

C127H94Br4IN13 — CID 159858714

About 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (PubChem CID 159858714) has the molecular formula C127H94Br4IN13 and a molecular weight of 2248.76 g/mol. Its IUPAC name is 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.

Molecular Properties

• Compound Name: 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
• PubChem CID: 159858714
• Molecular Formula: C127H94Br4IN13
• Molecular Weight: 2248.76 g/mol
• Exact Mass: 2243.35
• IUPAC Name: 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
• SMILES: Brc1ccc(-n2ccc3c2c2ccn(-c4ccc(Br)cc4)c2c2ccn(-c4ccc(Br)cc4)c32)cc1.Brc1ccc(I)cc1.C.c1cc2c([nH]1)c1cc[nH]c1c1cc[nH]c21.c1ccc(N(c2ccccc2)c2ccc(-n3ccc4c3c3ccn(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c3c3ccn(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c43)cc2)cc1.c1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/C66H48N6.C30H18Br3N3.C12H9N3.C12H11N.C6H4BrI.CH4/c1-7-19-52(20-8-1)70(53-21-9-2-10-22-53)58-37-31-49(32-38-58)67-46-43-61-64(67)62-44-47-68(50-33-39-59(40-34-50)71(54-23-11-3-12-24-54)55-25-13-4-14-26-55)66(62)63-45-48-69(65(61)63)51-35-41-60(42-36-51)72(56-27-15-5-16-28-56)57-29-17-6-18-30-57;31-19-1-7-22(8-2-19)34-16-13-25-28(34)26-14-17-35(23-9-3-20(32)4-10-23)30(26)27-15-18-36(29(25)27)24-11-5-21(33)6-12-24;1-4-13-10-7(1)11-9(2-5-14-11)12-8(10)3-6-15-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-5-1-3-6(8)4-2-5;/h1-48H;1-18H;1-6,13-15H;1-10,13H;1-4H;1H4
• InChIKey: NQWBEUZXWKGDLO-UHFFFAOYSA-N
• XLogP: 37.98
• TPSA: 98.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2248.76
LogP ≤ 5	37.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?

The IUPAC name of 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (CID 159858714) is 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.

What is the SMILES notation for 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?

The canonical SMILES for 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is Brc1ccc(-n2ccc3c2c2ccn(-c4ccc(Br)cc4)c2c2ccn(-c4ccc(Br)cc4)c32)cc1.Brc1ccc(I)cc1.C.c1cc2c([nH]1)c1cc[nH]c1c1cc[nH]c21.c1ccc(N(c2ccccc2)c2ccc(-n3ccc4c3c3ccn(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c3c3ccn(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c43)cc2)cc1.c1ccc(Nc2ccccc2)cc1.

What is the InChIKey of 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?

The InChIKey is NQWBEUZXWKGDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N6.C30H18Br3N3.C12H9N3.C12H11N.C6H4BrI.CH4/c1-7-19-52(20-8-1)70(53-21-9-2-10-22-53)58-37-31-49(32-38-58)67-46-43-61-64(67)62-44-47-68(50-33-39-59(40-34-50)71(54-23-11-3-12-24-54)55-25-13-4-14-26-55)66(62)63-45-48-69(65(61)63)51-35-41-60(42-36-51)72(56-27-15-5-16-28-56)57-29-17-6-18-30-57;31-19-1-7-22(8-2-19)34-16-13-25-28(34)26-14-17-35(23-9-3-20(32)4-10-23)30(26)27-15-18-36(29(25)27)24-11-5-21(33)6-12-24;1-4-13-10-7(1)11-9(2-5-14-11)12-8(10)3-6-15-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-5-1-3-6(8)4-2-5;/h1-48H;1-18H;1-6,13-15H;1-10,13H;1-4H;1H4.

What are the key properties of 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?

4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene has a molecular weight of 2248.76 g/mol, XLogP of 37.98, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8,13-bis[4-(N-phenylanilino)phenyl]-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]-N,N-diphenylaniline;1-bromo-4-iodobenzene;methane;N-phenylaniline;3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene;3,8,13-tris(4-bromophenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is sourced from PubChem (CID 159858714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).