2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile

C65H33F5N6 — CID 154960288

About 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile

2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 154960288) has the molecular formula C65H33F5N6 and a molecular weight of 993.01 g/mol. Its IUPAC name is 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 154960288
• Molecular Formula: C65H33F5N6
• Molecular Weight: 993.01 g/mol
• Exact Mass: 992.27
• IUPAC Name: 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(-c2cc(F)cc(F)c2)cc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)c1C(F)(F)F
• InChI: InChI=1S/C65H33F5N6/c66-48-25-46(26-49(67)33-48)47-31-62(75-58-21-17-38(50-13-5-1-9-42(50)34-71)27-54(58)55-28-39(18-22-59(55)75)51-14-6-2-10-43(51)35-72)64(65(68,69)70)63(32-47)76-60-23-19-40(52-15-7-3-11-44(52)36-73)29-56(60)57-30-41(20-24-61(57)76)53-16-8-4-12-45(53)37-74/h1-33H
• InChIKey: KOLRQRIKGAMIIU-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 105.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.01
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile (CID 154960288) is 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile.

What is the SMILES notation for 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

The canonical SMILES for 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(-c2cc(F)cc(F)c2)cc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)c1C(F)(F)F.

What is the InChIKey of 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

The InChIKey is KOLRQRIKGAMIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H33F5N6/c66-48-25-46(26-49(67)33-48)47-31-62(75-58-21-17-38(50-13-5-1-9-42(50)34-71)27-54(58)55-28-39(18-22-59(55)75)51-14-6-2-10-43(51)35-72)64(65(68,69)70)63(32-47)76-60-23-19-40(52-15-7-3-11-44(52)36-73)29-56(60)57-30-41(20-24-61(57)76)53-16-8-4-12-45(53)37-74/h1-33H.

What are the key properties of 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 993.01 g/mol, XLogP of 17.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 154960288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).