4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

C75H61F3N4 — CID 155427412

About 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155427412) has the molecular formula C75H61F3N4 and a molecular weight of 1075.33 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 155427412
• Molecular Formula: C75H61F3N4
• Molecular Weight: 1075.33 g/mol
• Exact Mass: 1074.48
• IUPAC Name: 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: Cc1cc(C)c(-c2ccc3c4ccc(-c5c(C)cc(C)cc5C)cc4n(-c4cc(C#N)c(-c5cc(C#N)cc(C(F)(F)F)c5)cc4-n4c5cc(-c6c(C)cc(C)cc6C)ccc5c5ccc(-c6c(C)cc(C)cc6C)cc54)c3c2)c(C)c1
• InChI: InChI=1S/C75H61F3N4/c1-40-21-44(5)71(45(6)22-40)53-13-17-60-61-18-14-54(72-46(7)23-41(2)24-47(72)8)33-66(61)81(65(60)32-53)69-36-58(39-80)64(57-29-52(38-79)30-59(31-57)75(76,77)78)37-70(69)82-67-34-55(73-48(9)25-42(3)26-49(73)10)15-19-62(67)63-20-16-56(35-68(63)82)74-50(11)27-43(4)28-51(74)12/h13-37H,1-12H3
• InChIKey: SHKWXCQHAIOSMT-UHFFFAOYSA-N
• XLogP: 20.68
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.33
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 155427412) is 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(C)c(-c2ccc3c4ccc(-c5c(C)cc(C)cc5C)cc4n(-c4cc(C#N)c(-c5cc(C#N)cc(C(F)(F)F)c5)cc4-n4c5cc(-c6c(C)cc(C)cc6C)ccc5c5ccc(-c6c(C)cc(C)cc6C)cc54)c3c2)c(C)c1.

What is the InChIKey of 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is SHKWXCQHAIOSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H61F3N4/c1-40-21-44(5)71(45(6)22-40)53-13-17-60-61-18-14-54(72-46(7)23-41(2)24-47(72)8)33-66(61)81(65(60)32-53)69-36-58(39-80)64(57-29-52(38-79)30-59(31-57)75(76,77)78)37-70(69)82-67-34-55(73-48(9)25-42(3)26-49(73)10)15-19-62(67)63-20-16-56(35-68(63)82)74-50(11)27-43(4)28-51(74)12/h13-37H,1-12H3.

What are the key properties of 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?

4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1075.33 g/mol, XLogP of 20.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155427412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).