4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile

C61H38F3N5 — CID 162110068

About 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile

4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile (PubChem CID 162110068) has the molecular formula C61H38F3N5 and a molecular weight of 898.00 g/mol. Its IUPAC name is 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
• PubChem CID: 162110068
• Molecular Formula: C61H38F3N5
• Molecular Weight: 898.00 g/mol
• Exact Mass: 897.31
• IUPAC Name: 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
• SMILES: Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(-c4ccc(-c5ccccc5)nc4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4ccc(-c5ccccc5)nc4)cc32)c1
• InChI: InChI=1S/C61H38F3N5/c1-38-13-12-20-51(61(62,63)64)60(38)45-33-58(68-54-21-10-8-18-46(54)48-27-23-41(31-56(48)68)43-25-29-52(66-36-43)39-14-4-2-5-15-39)50(35-65)59(34-45)69-55-22-11-9-19-47(55)49-28-24-42(32-57(49)69)44-26-30-53(67-37-44)40-16-6-3-7-17-40/h2-34,36-37H,1H3
• InChIKey: LDMKSSAWCGHTAS-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 59.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.00
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile (CID 162110068) is 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile is Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(-c4ccc(-c5ccccc5)nc4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4ccc(-c5ccccc5)nc4)cc32)c1.

What is the InChIKey of 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile?

The InChIKey is LDMKSSAWCGHTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38F3N5/c1-38-13-12-20-51(61(62,63)64)60(38)45-33-58(68-54-21-10-8-18-46(54)48-27-23-41(31-56(48)68)43-25-29-52(66-36-43)39-14-4-2-5-15-39)50(35-65)59(34-45)69-55-22-11-9-19-47(55)49-28-24-42(32-57(49)69)44-26-30-53(67-37-44)40-16-6-3-7-17-40/h2-34,36-37H,1H3.

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

4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile has a molecular weight of 898.00 g/mol, XLogP of 16.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 162110068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).