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

C83H49F3N8 — CID 142508590

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

2,6-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 142508590) has the molecular formula C83H49F3N8 and a molecular weight of 1215.36 g/mol. Its IUPAC name is 2,6-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 142508590
• Molecular Formula: C83H49F3N8
• Molecular Weight: 1215.36 g/mol
• Exact Mass: 1214.40
• IUPAC Name: 2,6-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1cc(-c2cc(-n3c4cc(-c5ccc(-c6ccccc6)nc5)ccc4c4ccc(-c5ccc(-c6ccccc6)nc5)cc43)c(C#N)c(-n3c4cc(-c5ccc(-c6ccccc6)nc5)ccc4c4ccc(-c5ccc(-c6ccccc6)nc5)cc43)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C83H49F3N8/c84-83(85,86)67-38-52(46-87)37-65(39-67)66-44-81(93-77-40-57(61-25-33-73(89-48-61)53-13-5-1-6-14-53)21-29-68(77)69-30-22-58(41-78(69)93)62-26-34-74(90-49-62)54-15-7-2-8-16-54)72(47-88)82(45-66)94-79-42-59(63-27-35-75(91-50-63)55-17-9-3-10-18-55)23-31-70(79)71-32-24-60(43-80(71)94)64-28-36-76(92-51-64)56-19-11-4-12-20-56/h1-45,48-51H
• InChIKey: UARYUTDYCBBIIG-UHFFFAOYSA-N
• XLogP: 21.23
• TPSA: 109.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.36
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2,6-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 142508590) is 2,6-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2,6-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2cc(-n3c4cc(-c5ccc(-c6ccccc6)nc5)ccc4c4ccc(-c5ccc(-c6ccccc6)nc5)cc43)c(C#N)c(-n3c4cc(-c5ccc(-c6ccccc6)nc5)ccc4c4ccc(-c5ccc(-c6ccccc6)nc5)cc43)c2)cc(C(F)(F)F)c1.

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

The InChIKey is UARYUTDYCBBIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H49F3N8/c84-83(85,86)67-38-52(46-87)37-65(39-67)66-44-81(93-77-40-57(61-25-33-73(89-48-61)53-13-5-1-6-14-53)21-29-68(77)69-30-22-58(41-78(69)93)62-26-34-74(90-49-62)54-15-7-2-8-16-54)72(47-88)82(45-66)94-79-42-59(63-27-35-75(91-50-63)55-17-9-3-10-18-55)23-31-70(79)71-32-24-60(43-80(71)94)64-28-36-76(92-51-64)56-19-11-4-12-20-56/h1-45,48-51H.

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

2,6-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1215.36 g/mol, XLogP of 21.23, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 142508590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).