8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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

C46H31BN4 — CID 164941455

About 8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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

8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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 164941455) has the molecular formula C46H31BN4 and a molecular weight of 650.59 g/mol. Its IUPAC name is 8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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: 8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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: 164941455
• Molecular Formula: C46H31BN4
• Molecular Weight: 650.59 g/mol
• Exact Mass: 650.26
• IUPAC Name: 8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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: c1ccc(-c2ccc(N3c4ccccc4B4c5ccccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccncn6)cc3c54)cc2)cc1
• InChI: InChI=1S/C46H31BN4/c1-3-11-32(12-4-1)34-19-23-37(24-20-34)50-42-17-9-7-15-39(42)47-40-16-8-10-18-43(40)51(38-25-21-35(22-26-38)33-13-5-2-6-14-33)45-30-36(29-44(50)46(45)47)41-27-28-48-31-49-41/h1-31H
• InChIKey: TWTRGXILQHDSEX-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.59
LogP ≤ 5	9.56
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(4-phenylphenyl)-11-pyrimidin-4-yl-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 8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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 164941455) is 8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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 8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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 8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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 c1ccc(-c2ccc(N3c4ccccc4B4c5ccccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccncn6)cc3c54)cc2)cc1.

What is the InChIKey of 8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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 TWTRGXILQHDSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31BN4/c1-3-11-32(12-4-1)34-19-23-37(24-20-34)50-42-17-9-7-15-39(42)47-40-16-8-10-18-43(40)51(38-25-21-35(22-26-38)33-13-5-2-6-14-33)45-30-36(29-44(50)46(45)47)41-27-28-48-31-49-41/h1-31H.

What are the key properties of 8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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?

8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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 650.59 g/mol, XLogP of 9.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-phenylphenyl)-11-pyrimidin-4-yl-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 164941455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).