18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C33H25BN2 — CID 164944504

About 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 164944504) has the molecular formula C33H25BN2 and a molecular weight of 460.39 g/mol. Its IUPAC name is 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 164944504
• Molecular Formula: C33H25BN2
• Molecular Weight: 460.39 g/mol
• Exact Mass: 460.21
• IUPAC Name: 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4c5cc(cc4N(c4ccccc4)c4cccc2c43)C5)cc1
• InChI: InChI=1S/C33H25BN2/c1-21-11-14-26(15-12-21)35-28-16-13-22(2)17-27(28)34-32-24-18-23(19-24)20-31(32)36(25-7-4-3-5-8-25)30-10-6-9-29(35)33(30)34/h3-18,20H,19H2,1-2H3
• InChIKey: PULXMWIOILUDCX-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	6.29
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 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 164944504) is 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is Cc1ccc(N2c3ccc(C)cc3B3c4c5cc(cc4N(c4ccccc4)c4cccc2c43)C5)cc1.

What is the InChIKey of 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is PULXMWIOILUDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BN2/c1-21-11-14-26(15-12-21)35-28-16-13-22(2)17-27(28)34-32-24-18-23(19-24)20-31(32)36(25-7-4-3-5-8-25)30-10-6-9-29(35)33(30)34/h3-18,20H,19H2,1-2H3.

What are the key properties of 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 460.39 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 164944504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).