1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

C132H158BClN6 — CID 165097260

About 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 165097260) has the molecular formula C132H158BClN6 and a molecular weight of 1875.02 g/mol. Its IUPAC name is 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• PubChem CID: 165097260
• Molecular Formula: C132H158BClN6
• Molecular Weight: 1875.02 g/mol
• Exact Mass: 1873.23
• IUPAC Name: 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3cccc(C(C)(C)C)c3)c(Cl)c(N(c3ccc(C(C)(C)C)cc3)c3cccc(C(C)(C)C)c3)c2)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)ccc2B4c2ccc(C(C)(C)C)cc2N3c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C66H78BN3.C66H80ClN3/c1-61(2,3)43-19-29-49(30-20-43)68(50-31-21-44(22-32-50)62(4,5)6)53-41-58-60-59(42-53)70(52-35-25-46(26-36-52)64(10,11)12)57-40-48(66(16,17)18)28-38-55(57)67(60)54-37-27-47(65(13,14)15)39-56(54)69(58)51-33-23-45(24-34-51)63(7,8)9;1-61(2,3)45-25-33-51(34-26-45)68(52-35-27-46(28-36-52)62(4,5)6)57-43-58(69(53-37-29-47(30-38-53)63(7,8)9)55-23-19-21-49(41-55)65(13,14)15)60(67)59(44-57)70(54-39-31-48(32-40-54)64(10,11)12)56-24-20-22-50(42-56)66(16,17)18/h19-42H,1-18H3;19-44H,1-18H3
• InChIKey: XSFNXRMVFGPRQB-UHFFFAOYSA-N
• XLogP: 37.56
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1875.02
LogP ≤ 5	37.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The IUPAC name of 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 165097260) is 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

What is the SMILES notation for 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The canonical SMILES for 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3cccc(C(C)(C)C)c3)c(Cl)c(N(c3ccc(C(C)(C)C)cc3)c3cccc(C(C)(C)C)c3)c2)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)ccc2B4c2ccc(C(C)(C)C)cc2N3c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The InChIKey is XSFNXRMVFGPRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78BN3.C66H80ClN3/c1-61(2,3)43-19-29-49(30-20-43)68(50-31-21-44(22-32-50)62(4,5)6)53-41-58-60-59(42-53)70(52-35-25-46(26-36-52)64(10,11)12)57-40-48(66(16,17)18)28-38-55(57)67(60)54-37-27-47(65(13,14)15)39-56(54)69(58)51-33-23-45(24-34-51)63(7,8)9;1-61(2,3)45-25-33-51(34-26-45)68(52-35-27-46(28-36-52)62(4,5)6)57-43-58(69(53-37-29-47(30-38-53)63(7,8)9)55-23-19-21-49(41-55)65(13,14)15)60(67)59(44-57)70(54-39-31-48(32-40-54)64(10,11)12)56-24-20-22-50(42-56)66(16,17)18/h19-42H,1-18H3;19-44H,1-18H3.

What are the key properties of 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 1875.02 g/mol, XLogP of 37.56, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 165097260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).