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

C58H48BN3 — CID 166014933

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

20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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 166014933) has the molecular formula C58H48BN3 and a molecular weight of 797.86 g/mol. Its IUPAC name is 20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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: 20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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: 166014933
• Molecular Formula: C58H48BN3
• Molecular Weight: 797.86 g/mol
• Exact Mass: 797.39
• IUPAC Name: 20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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: Cc1ccccc1N(c1cc2c3c(c1)-n1c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)cc(c41)B3c1cccc3c1N2C1(C)CCCCC31C)c1ccccc1C
• InChI: InChI=1S/C58H48BN3/c1-37-18-11-13-26-49(37)60(50-27-14-12-19-38(50)2)43-35-52-54-53(36-43)62-56-46(57(3)30-15-16-31-58(57,62)4)24-17-25-47(56)59(54)48-34-42(40-22-9-6-10-23-40)33-45-44-32-41(39-20-7-5-8-21-39)28-29-51(44)61(52)55(45)48/h5-14,17-29,32-36H,15-16,30-31H2,1-4H3
• InChIKey: HZZWMJLXQOUAGL-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.86
LogP ≤ 5	13.09
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 20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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 20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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 166014933) is 20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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 20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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 20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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 Cc1ccccc1N(c1cc2c3c(c1)-n1c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)cc(c41)B3c1cccc3c1N2C1(C)CCCCC31C)c1ccccc1C.

What is the InChIKey of 20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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 HZZWMJLXQOUAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48BN3/c1-37-18-11-13-26-49(37)60(50-27-14-12-19-38(50)2)43-35-52-54-53(36-43)62-56-46(57(3)30-15-16-31-58(57,62)4)24-17-25-47(56)59(54)48-34-42(40-22-9-6-10-23-40)33-45-44-32-41(39-20-7-5-8-21-39)28-29-51(44)61(52)55(45)48/h5-14,17-29,32-36H,15-16,30-31H2,1-4H3.

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

20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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 797.86 g/mol, XLogP of 13.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,25-dimethyl-N,N-bis(2-methylphenyl)-4,9-diphenyl-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 166014933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).