4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile

C65H45BN4 — CID 166005754

About 4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile

4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile (PubChem CID 166005754) has the molecular formula C65H45BN4 and a molecular weight of 892.92 g/mol. Its IUPAC name is 4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile
• PubChem CID: 166005754
• Molecular Formula: C65H45BN4
• Molecular Weight: 892.92 g/mol
• Exact Mass: 892.37
• IUPAC Name: 4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(-c5ccccc5)cc2)c2ccc(-c5ccc(C#N)cc5)cc2B4c2cc(-c4ccc(C#N)cc4)ccc2N3c2ccc(-c3ccccc3)cc2)c(C)c1
• InChI: InChI=1S/C65H45BN4/c1-42-34-43(2)64(44(3)35-42)55-38-62-65-63(39-55)70(57-30-24-50(25-31-57)48-12-8-5-9-13-48)61-33-27-54(52-20-16-46(41-68)17-21-52)37-59(61)66(65)58-36-53(51-18-14-45(40-67)15-19-51)26-32-60(58)69(62)56-28-22-49(23-29-56)47-10-6-4-7-11-47/h4-39H,1-3H3
• InChIKey: JFAAZWBRWGOPFZ-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.92
LogP ≤ 5	14.77
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-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile?

The IUPAC name of 4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile (CID 166005754) is 4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile.

What is the SMILES notation for 4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile?

The canonical SMILES for 4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile is Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(-c5ccccc5)cc2)c2ccc(-c5ccc(C#N)cc5)cc2B4c2cc(-c4ccc(C#N)cc4)ccc2N3c2ccc(-c3ccccc3)cc2)c(C)c1.

What is the InChIKey of 4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile?

The InChIKey is JFAAZWBRWGOPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45BN4/c1-42-34-43(2)64(44(3)35-42)55-38-62-65-63(39-55)70(57-30-24-50(25-31-57)48-12-8-5-9-13-48)61-33-27-54(52-20-16-46(41-68)17-21-52)37-59(61)66(65)58-36-53(51-18-14-45(40-67)15-19-51)26-32-60(58)69(62)56-28-22-49(23-29-56)47-10-6-4-7-11-47/h4-39H,1-3H3.

What are the key properties of 4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile?

4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile has a molecular weight of 892.92 g/mol, XLogP of 14.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[18-(4-cyanophenyl)-8,14-bis(4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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-nonaen-4-yl]benzonitrile is sourced from PubChem (CID 166005754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).