N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine

C54H56BN3 — CID 166014523

About N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine

N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine (PubChem CID 166014523) has the molecular formula C54H56BN3 and a molecular weight of 757.88 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine
• PubChem CID: 166014523
• Molecular Formula: C54H56BN3
• Molecular Weight: 757.88 g/mol
• Exact Mass: 757.46
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine
• SMILES: Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc2c1B3c1cccc3c1N2C1(C)CCCCC31C
• InChI: InChI=1S/C54H56BN3/c1-33-16-25-45-40(28-33)41-29-34(2)30-44-49(41)57(45)46-31-39(56(37-21-17-35(18-22-37)51(3,4)5)38-23-19-36(20-24-38)52(6,7)8)32-47-48(46)55(44)43-15-13-14-42-50(43)58(47)54(10)27-12-11-26-53(42,54)9/h13-25,28-32H,11-12,26-27H2,1-10H3
• InChIKey: UOFVQIQRODCXPN-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.88
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine (CID 166014523) is N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine is Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc2c1B3c1cccc3c1N2C1(C)CCCCC31C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine?

The InChIKey is UOFVQIQRODCXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56BN3/c1-33-16-25-45-40(28-33)41-29-34(2)30-44-49(41)57(45)46-31-39(56(37-21-17-35(18-22-37)51(3,4)5)38-23-19-36(20-24-38)52(6,7)8)32-47-48(46)55(44)43-15-13-14-42-50(43)58(47)54(10)27-12-11-26-53(42,54)9/h13-25,28-32H,11-12,26-27H2,1-10H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine?

N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine has a molecular weight of 757.88 g/mol, XLogP of 12.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-4,9,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine is sourced from PubChem (CID 166014523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).