3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C106H120BClN4 — CID 163572104

About 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 163572104) has the molecular formula C106H120BClN4 and a molecular weight of 1496.42 g/mol. Its IUPAC name is 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 163572104
• Molecular Formula: C106H120BClN4
• Molecular Weight: 1496.42 g/mol
• Exact Mass: 1494.93
• IUPAC Name: 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc(C(C)(C)C)c2)c2ccc(C(C)(C)C)cc2-c2ccccc2)c1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C53H59BN2.C53H61ClN2/c1-34-29-47-49-48(30-34)56(44-27-22-37(51(5,6)7)31-41(44)35-17-15-14-16-18-35)46-33-39(53(11,12)13)21-26-42(46)54(49)43-32-38(52(8,9)10)23-28-45(43)55(47)40-24-19-36(20-25-40)50(2,3)4;1-36-32-47(55(42-27-22-38(23-28-42)50(2,3)4)43-29-24-39(25-30-43)51(5,6)7)49(54)48(33-36)56(44-21-17-20-40(34-44)52(8,9)10)46-31-26-41(53(11,12)13)35-45(46)37-18-15-14-16-19-37/h14-33H,1-13H3;14-35H,1-13H3
• InChIKey: GAGMKAUAITZVGH-UHFFFAOYSA-N
• XLogP: 29.38
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1496.42
LogP ≤ 5	29.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 163572104) is 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc(C(C)(C)C)c2)c2ccc(C(C)(C)C)cc2-c2ccccc2)c1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is GAGMKAUAITZVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59BN2.C53H61ClN2/c1-34-29-47-49-48(30-34)56(44-27-22-37(51(5,6)7)31-41(44)35-17-15-14-16-18-35)46-33-39(53(11,12)13)21-26-42(46)54(49)43-32-38(52(8,9)10)23-28-45(43)55(47)40-24-19-36(20-25-40)50(2,3)4;1-36-32-47(55(42-27-22-38(23-28-42)50(2,3)4)43-29-24-39(25-30-43)51(5,6)7)49(54)48(33-36)56(44-21-17-20-40(34-44)52(8,9)10)46-31-26-41(53(11,12)13)35-45(46)37-18-15-14-16-19-37/h14-33H,1-13H3;14-35H,1-13H3.

What are the key properties of 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1496.42 g/mol, XLogP of 29.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 163572104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).