4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile

C87H49F3N8 — CID 142508608

About 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile

4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (PubChem CID 142508608) has the molecular formula C87H49F3N8 and a molecular weight of 1263.40 g/mol. Its IUPAC name is 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 142508608
• Molecular Formula: C87H49F3N8
• Molecular Weight: 1263.40 g/mol
• Exact Mass: 1262.40
• IUPAC Name: 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1cc(-c2c(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)cc(C#N)cc2-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C87H49F3N8/c88-87(89,90)55-42-52(50-91)41-54(45-55)86-84(97-80-46-56(93-72-25-9-1-17-60(72)61-18-2-10-26-73(61)93)33-37-68(80)69-38-34-57(47-81(69)97)94-74-27-11-3-19-62(74)63-20-4-12-28-75(63)94)43-53(51-92)44-85(86)98-82-48-58(95-76-29-13-5-21-64(76)65-22-6-14-30-77(65)95)35-39-70(82)71-40-36-59(49-83(71)98)96-78-31-15-7-23-66(78)67-24-8-16-32-79(67)96/h1-49H
• InChIKey: CTBXWCIJDFPMCW-UHFFFAOYSA-N
• XLogP: 22.70
• TPSA: 77.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1263.40
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (CID 142508608) is 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-c2c(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)cc(C#N)cc2-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?

The InChIKey is CTBXWCIJDFPMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H49F3N8/c88-87(89,90)55-42-52(50-91)41-54(45-55)86-84(97-80-46-56(93-72-25-9-1-17-60(72)61-18-2-10-26-73(61)93)33-37-68(80)69-38-34-57(47-81(69)97)94-74-27-11-3-19-62(74)63-20-4-12-28-75(63)94)43-53(51-92)44-85(86)98-82-48-58(95-76-29-13-5-21-64(76)65-22-6-14-30-77(65)95)35-39-70(82)71-40-36-59(49-83(71)98)96-78-31-15-7-23-66(78)67-24-8-16-32-79(67)96/h1-49H.

What are the key properties of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?

4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1263.40 g/mol, XLogP of 22.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 142508608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).