11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C80H57BN2 — CID 171416526

About 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171416526) has the molecular formula C80H57BN2 and a molecular weight of 1057.16 g/mol. Its IUPAC name is 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171416526
• Molecular Formula: C80H57BN2
• Molecular Weight: 1057.16 g/mol
• Exact Mass: 1056.46
• IUPAC Name: 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(c1ccccc1)(c1ccccc1)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C80H57BN2/c1-80(64-40-22-8-23-41-64,65-42-24-9-25-43-65)66-54-75-77-76(55-66)83(79-69(60-36-18-6-19-37-60)46-27-47-70(79)61-38-20-7-21-39-61)74-51-49-63(57-30-12-3-13-31-57)53-72(74)81(77)71-52-62(56-28-10-2-11-29-56)48-50-73(71)82(75)78-67(58-32-14-4-15-33-58)44-26-45-68(78)59-34-16-5-17-35-59/h2-55H,1H3
• InChIKey: REVIOKCTIYNWFP-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.16
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171416526) is 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(c1ccccc1)(c1ccccc1)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is REVIOKCTIYNWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H57BN2/c1-80(64-40-22-8-23-41-64,65-42-24-9-25-43-65)66-54-75-77-76(55-66)83(79-69(60-36-18-6-19-37-60)46-27-47-70(79)61-38-20-7-21-39-61)74-51-49-63(57-30-12-3-13-31-57)53-72(74)81(77)71-52-62(56-28-10-2-11-29-56)48-50-73(71)82(75)78-67(58-32-14-4-15-33-58)44-26-45-68(78)59-34-16-5-17-35-59/h2-55H,1H3.

What are the key properties of 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1057.16 g/mol, XLogP of 19.13, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171416526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).