11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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

C48H33BN2 — CID 162025396

About 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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

11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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 162025396) has the molecular formula C48H33BN2 and a molecular weight of 648.62 g/mol. Its IUPAC name is 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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: 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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: 162025396
• Molecular Formula: C48H33BN2
• Molecular Weight: 648.62 g/mol
• Exact Mass: 648.27
• IUPAC Name: 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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: C1=Cc2c(c3ccccc3c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)cc23)CC1
• InChI: InChI=1S/C48H33BN2/c1-3-15-34(16-4-1)50-44-25-13-11-23-42(44)49-43-24-12-14-26-45(43)51(35-17-5-2-6-18-35)47-31-33(30-46(50)48(47)49)32-27-28-40-38-21-8-7-19-36(38)37-20-9-10-22-39(37)41(40)29-32/h1-8,10-19,21-31H,9,20H2
• InChIKey: YVHNYKGPJJQHBI-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.62
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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 162025396) is 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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 C1=Cc2c(c3ccccc3c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)cc23)CC1.

What is the InChIKey of 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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 YVHNYKGPJJQHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BN2/c1-3-15-34(16-4-1)50-44-25-13-11-23-42(44)49-43-24-12-14-26-45(43)51(35-17-5-2-6-18-35)47-31-33(30-46(50)48(47)49)32-27-28-40-38-21-8-7-19-36(38)37-20-9-10-22-39(37)41(40)29-32/h1-8,10-19,21-31H,9,20H2.

What are the key properties of 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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?

11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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 648.62 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-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 162025396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).