16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene

C44H30BN3 — CID 174015182

About 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene

16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene (PubChem CID 174015182) has the molecular formula C44H30BN3 and a molecular weight of 611.56 g/mol. Its IUPAC name is 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene.

Molecular Properties

• Compound Name: 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene
• PubChem CID: 174015182
• Molecular Formula: C44H30BN3
• Molecular Weight: 611.56 g/mol
• Exact Mass: 611.25
• IUPAC Name: 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene
• SMILES: Cc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3N(c1ccccc1C)c1c-2ccc2c3ccccc3n(-c3ccccc3)c12
• InChI: InChI=1S/C44H30BN3/c1-27-25-35-34-24-23-33-31-17-7-10-21-38(31)46(29-14-4-3-5-15-29)43(33)44(34)48(37-20-9-6-13-28(37)2)45-36-19-12-18-32-30-16-8-11-22-39(30)47(42(32)36)40(26-27)41(35)45/h3-26H,1-2H3
• InChIKey: AAEQFEKAUAPUTJ-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.56
LogP ≤ 5	9.74
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 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene?

The IUPAC name of 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene (CID 174015182) is 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene.

What is the SMILES notation for 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene?

The canonical SMILES for 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene is Cc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3N(c1ccccc1C)c1c-2ccc2c3ccccc3n(-c3ccccc3)c12.

What is the InChIKey of 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene?

The InChIKey is AAEQFEKAUAPUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30BN3/c1-27-25-35-34-24-23-33-31-17-7-10-21-38(31)46(29-14-4-3-5-15-29)43(33)44(34)48(37-20-9-6-13-28(37)2)45-36-19-12-18-32-30-16-8-11-22-39(30)47(42(32)36)40(26-27)41(35)45/h3-26H,1-2H3.

What are the key properties of 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene?

16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene has a molecular weight of 611.56 g/mol, XLogP of 9.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-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-pentadecaene is sourced from PubChem (CID 174015182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).