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

C71H44F12N4 — CID 161387011

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

3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile (PubChem CID 161387011) has the molecular formula C71H44F12N4 and a molecular weight of 1181.14 g/mol. Its IUPAC name is 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile
• PubChem CID: 161387011
• Molecular Formula: C71H44F12N4
• Molecular Weight: 1181.14 g/mol
• Exact Mass: 1180.34
• IUPAC Name: 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile
• SMILES: Cc1cc(-c2ccc3c4ccc(-c5cc(C)cc(C(F)(F)F)c5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7cc(C)cc(C(F)(F)F)c7)ccc6c6ccc(-c7cc(C)cc(C(F)(F)F)c7)cc65)c4-c4ccc(C#N)cc4C)c3c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C71H44F12N4/c1-37-16-48(27-52(20-37)68(72,73)74)44-7-12-57-58-13-8-45(49-17-38(2)21-53(28-49)69(75,76)77)32-62(58)86(61(57)31-44)65-25-43(36-85)26-66(67(65)56-11-6-42(35-84)24-41(56)5)87-63-33-46(50-18-39(3)22-54(29-50)70(78,79)80)9-14-59(63)60-15-10-47(34-64(60)87)51-19-40(4)23-55(30-51)71(81,82)83/h6-34H,1-5H3
• InChIKey: WLGITQXWUDGANE-UHFFFAOYSA-N
• XLogP: 21.58
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.14
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile (CID 161387011) is 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile.

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

The canonical SMILES for 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile is Cc1cc(-c2ccc3c4ccc(-c5cc(C)cc(C(F)(F)F)c5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7cc(C)cc(C(F)(F)F)c7)ccc6c6ccc(-c7cc(C)cc(C(F)(F)F)c7)cc65)c4-c4ccc(C#N)cc4C)c3c2)cc(C(F)(F)F)c1.

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

The InChIKey is WLGITQXWUDGANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H44F12N4/c1-37-16-48(27-52(20-37)68(72,73)74)44-7-12-57-58-13-8-45(49-17-38(2)21-53(28-49)69(75,76)77)32-62(58)86(61(57)31-44)65-25-43(36-85)26-66(67(65)56-11-6-42(35-84)24-41(56)5)87-63-33-46(50-18-39(3)22-54(29-50)70(78,79)80)9-14-59(63)60-15-10-47(34-64(60)87)51-19-40(4)23-55(30-51)71(81,82)83/h6-34H,1-5H3.

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

3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile has a molecular weight of 1181.14 g/mol, XLogP of 21.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile is sourced from PubChem (CID 161387011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).