32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine

C53H40BN3 — CID 174125345

About 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine

32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine (PubChem CID 174125345) has the molecular formula C53H40BN3 and a molecular weight of 729.74 g/mol. Its IUPAC name is 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine.

Molecular Properties

• Compound Name: 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine
• PubChem CID: 174125345
• Molecular Formula: C53H40BN3
• Molecular Weight: 729.74 g/mol
• Exact Mass: 729.33
• IUPAC Name: 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine
• SMILES: Cc1ccc(N2B3c4c(cc(N(c5ccccc5)c5ccccc5)cc4-n4c5ccccc5c5cccc3c54)-c3ccc4c(c32)C(C)(C)c2ccccc2-4)c(C)c1
• InChI: InChI=1S/C53H40BN3/c1-33-26-29-46(34(2)30-33)57-52-42(28-27-40-38-20-11-13-23-44(38)53(3,4)49(40)52)43-31-37(55(35-16-7-5-8-17-35)36-18-9-6-10-19-36)32-48-50(43)54(57)45-24-15-22-41-39-21-12-14-25-47(39)56(48)51(41)45/h5-32H,1-4H3
• InChIKey: SVCXWMPXFHCZFC-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.74
LogP ≤ 5	12.41
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 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine?

The IUPAC name of 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine (CID 174125345) is 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine.

What is the SMILES notation for 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine?

The canonical SMILES for 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine is Cc1ccc(N2B3c4c(cc(N(c5ccccc5)c5ccccc5)cc4-n4c5ccccc5c5cccc3c54)-c3ccc4c(c32)C(C)(C)c2ccccc2-4)c(C)c1.

What is the InChIKey of 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine?

The InChIKey is SVCXWMPXFHCZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40BN3/c1-33-26-29-46(34(2)30-33)57-52-42(28-27-40-38-20-11-13-23-44(38)53(3,4)49(40)52)43-31-37(55(35-16-7-5-8-17-35)36-18-9-6-10-19-36)32-48-50(43)54(57)45-24-15-22-41-39-21-12-14-25-47(39)56(48)51(41)45/h5-32H,1-4H3.

What are the key properties of 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine?

32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine has a molecular weight of 729.74 g/mol, XLogP of 12.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine is sourced from PubChem (CID 174125345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).