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

C83H49F6N7 — CID 162610621

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

3,5-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 162610621) has the molecular formula C83H49F6N7 and a molecular weight of 1258.34 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 162610621
• Molecular Formula: C83H49F6N7
• Molecular Weight: 1258.34 g/mol
• Exact Mass: 1257.40
• IUPAC Name: 3,5-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1cc(-n2c3cc(-c4cccnc4-c4ccccc4)ccc3c3ccc(-c4cccnc4-c4ccccc4)cc32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)c(-n2c3cc(-c4cccnc4-c4ccccc4)ccc3c3ccc(-c4cccnc4-c4ccccc4)cc32)c1
• InChI: InChI=1S/C83H49F6N7/c84-82(85,86)68-30-13-31-69(83(87,88)89)76(68)77-74(95-70-46-56(60-26-14-40-91-78(60)52-18-5-1-6-19-52)32-36-64(70)65-37-33-57(47-71(65)95)61-27-15-41-92-79(61)53-20-7-2-8-21-53)44-51(50-90)45-75(77)96-72-48-58(62-28-16-42-93-80(62)54-22-9-3-10-23-54)34-38-66(72)67-39-35-59(49-73(67)96)63-29-17-43-94-81(63)55-24-11-4-12-25-55/h1-49H
• InChIKey: KOQKLOOSKJUROQ-UHFFFAOYSA-N
• XLogP: 22.37
• TPSA: 85.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.34
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3,5-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile (CID 162610621) is 3,5-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 3,5-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3cc(-c4cccnc4-c4ccccc4)ccc3c3ccc(-c4cccnc4-c4ccccc4)cc32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)c(-n2c3cc(-c4cccnc4-c4ccccc4)ccc3c3ccc(-c4cccnc4-c4ccccc4)cc32)c1.

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

The InChIKey is KOQKLOOSKJUROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H49F6N7/c84-82(85,86)68-30-13-31-69(83(87,88)89)76(68)77-74(95-70-46-56(60-26-14-40-91-78(60)52-18-5-1-6-19-52)32-36-64(70)65-37-33-57(47-71(65)95)61-27-15-41-92-79(61)53-20-7-2-8-21-53)44-51(50-90)45-75(77)96-72-48-58(62-28-16-42-93-80(62)54-22-9-3-10-23-54)34-38-66(72)67-39-35-59(49-73(67)96)63-29-17-43-94-81(63)55-24-11-4-12-25-55/h1-49H.

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

3,5-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1258.34 g/mol, XLogP of 22.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 162610621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).