3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C60H41BN2 — CID 167381382

About 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 167381382) has the molecular formula C60H41BN2 and a molecular weight of 800.81 g/mol. Its IUPAC name is 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 167381382
• Molecular Formula: C60H41BN2
• Molecular Weight: 800.81 g/mol
• Exact Mass: 800.34
• IUPAC Name: 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• SMILES: c1ccc(-c2cccc(N3c4ccc(-c5ccccc5)cc4B4c5c(-c6ccccc6)cccc5N(c5ccccc5-c5ccccc5)c5cc(-c6ccccc6)cc3c54)c2)cc1
• InChI: InChI=1S/C60H41BN2/c1-6-20-42(21-7-1)47-30-18-31-50(38-47)62-55-37-36-48(43-22-8-2-9-23-43)39-53(55)61-59-52(46-28-14-5-15-29-46)33-19-35-56(59)63(54-34-17-16-32-51(54)45-26-12-4-13-27-45)58-41-49(40-57(62)60(58)61)44-24-10-3-11-25-44/h1-41H
• InChIKey: CIWSWZHINIGMTL-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.81
LogP ≤ 5	14.10
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 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 167381382) is 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is c1ccc(-c2cccc(N3c4ccc(-c5ccccc5)cc4B4c5c(-c6ccccc6)cccc5N(c5ccccc5-c5ccccc5)c5cc(-c6ccccc6)cc3c54)c2)cc1.

What is the InChIKey of 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is CIWSWZHINIGMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BN2/c1-6-20-42(21-7-1)47-30-18-31-50(38-47)62-55-37-36-48(43-22-8-2-9-23-43)39-53(55)61-59-52(46-28-14-5-15-29-46)33-19-35-56(59)63(54-34-17-16-32-51(54)45-26-12-4-13-27-45)58-41-49(40-57(62)60(58)61)44-24-10-3-11-25-44/h1-41H.

What are the key properties of 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 800.81 g/mol, XLogP of 14.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 167381382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).