8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C42H31BN4 — CID 159493823

About 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 159493823) has the molecular formula C42H31BN4 and a molecular weight of 602.55 g/mol. Its IUPAC name is 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 159493823
• Molecular Formula: C42H31BN4
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.26
• IUPAC Name: 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: Cc1ccnc(-c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccccc4-c4cc(C)ccn4)c4cccc2c43)c1
• InChI: InChI=1S/C42H31BN4/c1-28-22-24-44-34(26-28)30-12-3-7-16-36(30)46-38-18-9-5-14-32(38)43-33-15-6-10-19-39(33)47(41-21-11-20-40(46)42(41)43)37-17-8-4-13-31(37)35-27-29(2)23-25-45-35/h3-27H,1-2H3
• InChIKey: PTJUXYDEWUXKSW-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 159493823) is 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is Cc1ccnc(-c2ccccc2N2c3ccccc3B3c4ccccc4N(c4ccccc4-c4cc(C)ccn4)c4cccc2c43)c1.

What is the InChIKey of 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is PTJUXYDEWUXKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31BN4/c1-28-22-24-44-34(26-28)30-12-3-7-16-36(30)46-38-18-9-5-14-32(38)43-33-15-6-10-19-39(33)47(41-21-11-20-40(46)42(41)43)37-17-8-4-13-31(37)35-27-29(2)23-25-45-35/h3-27H,1-2H3.

What are the key properties of 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 602.55 g/mol, XLogP of 8.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 159493823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).