8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C34H29BN2 — CID 158731890

About 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 158731890) has the molecular formula C34H29BN2 and a molecular weight of 476.43 g/mol. Its IUPAC name is 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 158731890
• Molecular Formula: C34H29BN2
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.24
• IUPAC Name: 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: Cc1ccc(N2c3ccccc3B3c4ccccc4N(c4cccc(C)c4C)c4cccc2c43)cc1C
• InChI: InChI=1S/C34H29BN2/c1-22-19-20-26(21-24(22)3)36-30-14-7-5-12-27(30)35-28-13-6-8-15-31(28)37(29-16-9-11-23(2)25(29)4)33-18-10-17-32(36)34(33)35/h5-21H,1-4H3
• InChIKey: TZYKIFDUQHDVGV-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	7.00
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 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 158731890) is 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1ccc(N2c3ccccc3B3c4ccccc4N(c4cccc(C)c4C)c4cccc2c43)cc1C.

What is the InChIKey of 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is TZYKIFDUQHDVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BN2/c1-22-19-20-26(21-24(22)3)36-30-14-7-5-12-27(30)35-28-13-6-8-15-31(28)37(29-16-9-11-23(2)25(29)4)33-18-10-17-32(36)34(33)35/h5-21H,1-4H3.

What are the key properties of 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 476.43 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 158731890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).