3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine

C106H116BClN8 — CID 167628356

About 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine

3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine (PubChem CID 167628356) has the molecular formula C106H116BClN8 and a molecular weight of 1548.41 g/mol. Its IUPAC name is 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine.

Molecular Properties

• Compound Name: 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine
• PubChem CID: 167628356
• Molecular Formula: C106H116BClN8
• Molecular Weight: 1548.41 g/mol
• Exact Mass: 1546.91
• IUPAC Name: 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2nc3ccc(C(C)(C)C)cc3n2-4)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(N(c3ccccc3)c3cc(C(C)(C)C)cc(-n4cnc5ccc(C(C)(C)C)cc54)c3Cl)c2)cc1
• InChI: InChI=1S/C53H57BN4.C53H59ClN4/c1-50(2,3)34-18-23-39(24-19-34)56(40-25-20-35(21-26-40)51(4,5)6)41-27-28-42-44(33-41)57(38-16-14-13-15-17-38)46-31-37(53(10,11)12)32-47-48(46)54(42)49-55-43-29-22-36(52(7,8)9)30-45(43)58(47)49;1-50(2,3)36-21-26-41(27-22-36)57(42-28-23-37(24-29-42)51(4,5)6)43-19-16-20-44(34-43)58(40-17-14-13-15-18-40)48-33-39(53(10,11)12)32-47(49(48)54)56-35-55-45-30-25-38(31-46(45)56)52(7,8)9/h13-33H,1-12H3;13-35H,1-12H3
• InChIKey: NKWZMMIWYLBBAW-UHFFFAOYSA-N
• XLogP: 28.11
• TPSA: 48.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1548.41
LogP ≤ 5	28.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine?

The IUPAC name of 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine (CID 167628356) is 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine.

What is the SMILES notation for 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine?

The canonical SMILES for 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2nc3ccc(C(C)(C)C)cc3n2-4)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(N(c3ccccc3)c3cc(C(C)(C)C)cc(-n4cnc5ccc(C(C)(C)C)cc54)c3Cl)c2)cc1.

What is the InChIKey of 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine?

The InChIKey is NKWZMMIWYLBBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57BN4.C53H59ClN4/c1-50(2,3)34-18-23-39(24-19-34)56(40-25-20-35(21-26-40)51(4,5)6)41-27-28-42-44(33-41)57(38-16-14-13-15-17-38)46-31-37(53(10,11)12)32-47-48(46)54(42)49-55-43-29-22-36(52(7,8)9)30-45(43)58(47)49;1-50(2,3)36-21-26-41(27-22-36)57(42-28-23-37(24-29-42)51(4,5)6)43-19-16-20-44(34-43)58(40-17-14-13-15-18-40)48-33-39(53(10,11)12)32-47(49(48)54)56-35-55-45-30-25-38(31-46(45)56)52(7,8)9/h13-33H,1-12H3;13-35H,1-12H3.

What are the key properties of 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine?

3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine has a molecular weight of 1548.41 g/mol, XLogP of 28.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[5-tert-butyl-3-(6-tert-butylbenzimidazol-1-yl)-2-chlorophenyl]-1-N,1-N-bis(4-tert-butylphenyl)-3-N-phenylbenzene-1,3-diamine;11,17-ditert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15(20),16,18,21-decaen-5-amine is sourced from PubChem (CID 167628356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).