22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene

C62H45BN2 — CID 174016710

About 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene

22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene (PubChem CID 174016710) has the molecular formula C62H45BN2 and a molecular weight of 828.87 g/mol. Its IUPAC name is 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene.

Molecular Properties

• Compound Name: 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene
• PubChem CID: 174016710
• Molecular Formula: C62H45BN2
• Molecular Weight: 828.87 g/mol
• Exact Mass: 828.37
• IUPAC Name: 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene
• SMILES: Cc1cc(-c2ccccc2)ccc1N1c2cc3c(cc2B2c4c(cc(-c5ccccc5)cc41)-c1ccc4ccccc4c1N2c1ccc(-c2ccccc2)cc1)-c1ccccc1C3(C)C
• InChI: InChI=1S/C62H45BN2/c1-40-35-46(42-19-9-5-10-20-42)30-34-57(40)64-58-39-55-52(50-25-15-16-26-54(50)62(55,2)3)38-56(58)63-60-53(36-47(37-59(60)64)43-21-11-6-12-22-43)51-33-29-45-23-13-14-24-49(45)61(51)65(63)48-31-27-44(28-32-48)41-17-7-4-8-18-41/h4-39H,1-3H3
• InChIKey: MNECLHHECDLHNF-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.87
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?

The IUPAC name of 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene (CID 174016710) is 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene.

What is the SMILES notation for 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?

The canonical SMILES for 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene is Cc1cc(-c2ccccc2)ccc1N1c2cc3c(cc2B2c4c(cc(-c5ccccc5)cc41)-c1ccc4ccccc4c1N2c1ccc(-c2ccccc2)cc1)-c1ccccc1C3(C)C.

What is the InChIKey of 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?

The InChIKey is MNECLHHECDLHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45BN2/c1-40-35-46(42-19-9-5-10-20-42)30-34-57(40)64-58-39-55-52(50-25-15-16-26-54(50)62(55,2)3)38-56(58)63-60-53(36-47(37-59(60)64)43-21-11-6-12-22-43)51-33-29-45-23-13-14-24-49(45)61(51)65(63)48-31-27-44(28-32-48)41-17-7-4-8-18-41/h4-39H,1-3H3.

What are the key properties of 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene?

22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene has a molecular weight of 828.87 g/mol, XLogP of 15.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene is sourced from PubChem (CID 174016710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).