14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile

C50H31BN4 — CID 177263535

About 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile

14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile (PubChem CID 177263535) has the molecular formula C50H31BN4 and a molecular weight of 698.64 g/mol. Its IUPAC name is 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile.

Molecular Properties

• Compound Name: 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile
• PubChem CID: 177263535
• Molecular Formula: C50H31BN4
• Molecular Weight: 698.64 g/mol
• Exact Mass: 698.26
• IUPAC Name: 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile
• SMILES: N#Cc1ccc2c(c1)B1c3ccccc3N(c3ccc(C#N)cc3-c3ccccc3)c3cccc(c31)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C50H31BN4/c52-32-34-23-25-45(42(27-34)38-17-8-3-9-18-38)55-46-20-11-10-19-43(46)51-44-28-35(33-53)24-26-47(44)54(48-21-12-22-49(55)50(48)51)41-30-39(36-13-4-1-5-14-36)29-40(31-41)37-15-6-2-7-16-37/h1-31H
• InChIKey: KRKAJKZJQXHJMP-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.64
LogP ≤ 5	10.51
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 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile?

The IUPAC name of 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile (CID 177263535) is 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile.

What is the SMILES notation for 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile?

The canonical SMILES for 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile is N#Cc1ccc2c(c1)B1c3ccccc3N(c3ccc(C#N)cc3-c3ccccc3)c3cccc(c31)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile?

The InChIKey is KRKAJKZJQXHJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31BN4/c52-32-34-23-25-45(42(27-34)38-17-8-3-9-18-38)55-46-20-11-10-19-43(46)51-44-28-35(33-53)24-26-47(44)54(48-21-12-22-49(55)50(48)51)41-30-39(36-13-4-1-5-14-36)29-40(31-41)37-15-6-2-7-16-37/h1-31H.

What are the key properties of 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile?

14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile has a molecular weight of 698.64 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-cyano-2-phenylphenyl)-8-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile is sourced from PubChem (CID 177263535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).