4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

C81H52BF3N4 — CID 160517081

About 4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 160517081) has the molecular formula C81H52BF3N4 and a molecular weight of 1149.14 g/mol. Its IUPAC name is 4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 160517081
• Molecular Formula: C81H52BF3N4
• Molecular Weight: 1149.14 g/mol
• Exact Mass: 1148.42
• IUPAC Name: 4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: Cc1cc(-c2cc(C#N)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4cc(-c7ccccc7)cc(-c7ccccc7)c4)c4ccccc4B6c4ccccc4N5c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C81H52BF3N4/c1-52-38-64(43-65(39-52)81(83,84)85)69-40-53(51-86)34-36-74(69)89-73-31-17-14-28-68(73)70-48-58(35-37-75(70)89)63-49-78-80-79(50-63)88(67-46-61(56-24-10-4-11-25-56)42-62(47-67)57-26-12-5-13-27-57)77-33-19-16-30-72(77)82(80)71-29-15-18-32-76(71)87(78)66-44-59(54-20-6-2-7-21-54)41-60(45-66)55-22-8-3-9-23-55/h2-50H,1H3
• InChIKey: MMBMLIWXPAVKFU-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.14
LogP ≤ 5	20.07
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-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 160517081) is 4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(C#N)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4cc(-c7ccccc7)cc(-c7ccccc7)c4)c4ccccc4B6c4ccccc4N5c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc32)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is MMBMLIWXPAVKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H52BF3N4/c1-52-38-64(43-65(39-52)81(83,84)85)69-40-53(51-86)34-36-74(69)89-73-31-17-14-28-68(73)70-48-58(35-37-75(70)89)63-49-78-80-79(50-63)88(67-46-61(56-24-10-4-11-25-56)42-62(47-67)57-26-12-5-13-27-57)77-33-19-16-30-72(77)82(80)71-29-15-18-32-76(71)87(78)66-44-59(54-20-6-2-7-21-54)41-60(45-66)55-22-8-3-9-23-55/h2-50H,1H3.

What are the key properties of 4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?

4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1149.14 g/mol, XLogP of 20.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 160517081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).