4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile

C61H41BN4 — CID 177263481

About 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile

4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile (PubChem CID 177263481) has the molecular formula C61H41BN4 and a molecular weight of 840.84 g/mol. Its IUPAC name is 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile.

Molecular Properties

• Compound Name: 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile
• PubChem CID: 177263481
• Molecular Formula: C61H41BN4
• Molecular Weight: 840.84 g/mol
• Exact Mass: 840.34
• IUPAC Name: 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile
• SMILES: N#Cc1ccc(N2c3ccccc3B3c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cccc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C61H41BN4/c63-42-43-33-36-56(53(37-43)46-23-10-3-11-24-46)66-57-30-17-16-29-54(57)62-55-35-34-51(64(49-25-12-4-13-26-49)50-27-14-5-15-28-50)41-60(55)65(58-31-18-32-59(66)61(58)62)52-39-47(44-19-6-1-7-20-44)38-48(40-52)45-21-8-2-9-22-45/h1-41H
• InChIKey: ABNVBGSAVSIPHN-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 33.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.84
LogP ≤ 5	14.11
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 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile?

The IUPAC name of 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile (CID 177263481) is 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile.

What is the SMILES notation for 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile?

The canonical SMILES for 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile is N#Cc1ccc(N2c3ccccc3B3c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cccc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile?

The InChIKey is ABNVBGSAVSIPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41BN4/c63-42-43-33-36-56(53(37-43)46-23-10-3-11-24-46)66-57-30-17-16-29-54(57)62-55-35-34-51(64(49-25-12-4-13-26-49)50-27-14-5-15-28-50)41-60(55)65(58-31-18-32-59(66)61(58)62)52-39-47(44-19-6-1-7-20-44)38-48(40-52)45-21-8-2-9-22-45/h1-41H.

What are the key properties of 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile?

4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile has a molecular weight of 840.84 g/mol, XLogP of 14.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[14-(3,5-diphenylphenyl)-17-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]-3-phenylbenzonitrile is sourced from PubChem (CID 177263481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).