8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile

C48H38BN3 — CID 171467116

About 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile

8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile (PubChem CID 171467116) has the molecular formula C48H38BN3 and a molecular weight of 667.67 g/mol. Its IUPAC name is 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile.

Molecular Properties

• Compound Name: 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile
• PubChem CID: 171467116
• Molecular Formula: C48H38BN3
• Molecular Weight: 667.67 g/mol
• Exact Mass: 667.32
• IUPAC Name: 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile
• SMILES: Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(N3c4ccc(C)cc4B4c5cc(C)ccc5N(c5ccc(C)cc5)c5cc(C#N)cc3c54)c2)cc1
• InChI: InChI=1S/C48H38BN3/c1-30-6-14-36(15-7-30)38-26-39(37-16-8-31(2)9-17-37)28-41(27-38)52-45-21-13-34(5)23-43(45)49-42-22-33(4)12-20-44(42)51(40-18-10-32(3)11-19-40)46-24-35(29-50)25-47(52)48(46)49/h6-28H,1-5H3
• InChIKey: VVYLLHDUFIKXAP-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 30.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.67
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile?

The IUPAC name of 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile (CID 171467116) is 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile.

What is the SMILES notation for 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile?

The canonical SMILES for 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile is Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(N3c4ccc(C)cc4B4c5cc(C)ccc5N(c5ccc(C)cc5)c5cc(C#N)cc3c54)c2)cc1.

What is the InChIKey of 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile?

The InChIKey is VVYLLHDUFIKXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38BN3/c1-30-6-14-36(15-7-30)38-26-39(37-16-8-31(2)9-17-37)28-41(27-38)52-45-21-13-34(5)23-43(45)49-42-22-33(4)12-20-44(42)51(40-18-10-32(3)11-19-40)46-24-35(29-50)25-47(52)48(46)49/h6-28H,1-5H3.

What are the key properties of 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile?

8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile has a molecular weight of 667.67 g/mol, XLogP of 10.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(4-methylphenyl)phenyl]-4,18-dimethyl-14-(4-methylphenyl)-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-carbonitrile is sourced from PubChem (CID 171467116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).