4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C36H33BN2 — CID 156662614

About 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 156662614) has the molecular formula C36H33BN2 and a molecular weight of 504.49 g/mol. Its IUPAC name is 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 156662614
• Molecular Formula: C36H33BN2
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.27
• IUPAC Name: 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4ccccc4N(c4cc(C)c(C)c(C)c4)c4c(C)ccc2c43)cc1
• InChI: InChI=1S/C36H33BN2/c1-22-11-15-28(16-12-22)38-33-17-13-23(2)19-31(33)37-30-9-7-8-10-32(30)39(29-20-25(4)27(6)26(5)21-29)36-24(3)14-18-34(38)35(36)37/h7-21H,1-6H3
• InChIKey: MJWZCJIFRMPOPA-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	7.62
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 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 156662614) is 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is Cc1ccc(N2c3ccc(C)cc3B3c4ccccc4N(c4cc(C)c(C)c(C)c4)c4c(C)ccc2c43)cc1.

What is the InChIKey of 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is MJWZCJIFRMPOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BN2/c1-22-11-15-28(16-12-22)38-33-17-13-23(2)19-31(33)37-30-9-7-8-10-32(30)39(29-20-25(4)27(6)26(5)21-29)36-24(3)14-18-34(38)35(36)37/h7-21H,1-6H3.

What are the key properties of 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 504.49 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-dimethyl-8-(4-methylphenyl)-14-(3,4,5-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 156662614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).