4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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

C48H44BN3 — CID 166013792

About 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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

4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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 166013792) has the molecular formula C48H44BN3 and a molecular weight of 673.71 g/mol. Its IUPAC name is 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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: 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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: 166013792
• Molecular Formula: C48H44BN3
• Molecular Weight: 673.71 g/mol
• Exact Mass: 673.36
• IUPAC Name: 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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(c2ccccc2C)c2ccccc2C)cc2c1B3c1cccc3c1N2C1(C)CCCCC31C
• InChI: InChI=1S/C48H44BN3/c1-29-20-21-41-34(24-29)35-25-30(2)26-38-45(35)51(41)42-27-33(50(39-18-9-7-14-31(39)3)40-19-10-8-15-32(40)4)28-43-44(42)49(38)37-17-13-16-36-46(37)52(43)48(6)23-12-11-22-47(36,48)5/h7-10,13-21,24-28H,11-12,22-23H2,1-6H3
• InChIKey: QFFZYMKNHWKQOQ-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.71
LogP ≤ 5	10.37
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 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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 166013792) is 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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(c2ccccc2C)c2ccccc2C)cc2c1B3c1cccc3c1N2C1(C)CCCCC31C.

What is the InChIKey of 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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 QFFZYMKNHWKQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44BN3/c1-29-20-21-41-34(24-29)35-25-30(2)26-38-45(35)51(41)42-27-33(50(39-18-9-7-14-31(39)3)40-19-10-8-15-32(40)4)28-43-44(42)49(38)37-17-13-16-36-46(37)52(43)48(6)23-12-11-22-47(36,48)5/h7-10,13-21,24-28H,11-12,22-23H2,1-6H3.

What are the key properties of 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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?

4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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 673.71 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-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 166013792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).