2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile

C72H48N6 — CID 139495723

About 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile

2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 139495723) has the molecular formula C72H48N6 and a molecular weight of 997.22 g/mol. Its IUPAC name is 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 139495723
• Molecular Formula: C72H48N6
• Molecular Weight: 997.22 g/mol
• Exact Mass: 996.39
• IUPAC Name: 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
• SMILES: Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3cc(-c4ccccc4C#N)ccc3-n3c4ccccc4c4cc(-c5cccc(C)c5)ccc43)c2)c1
• InChI: InChI=1S/C72H48N6/c1-46-17-15-24-50(39-46)52-31-36-67-62(41-52)58-27-11-13-29-65(58)77(67)56-34-35-60(72-75-70(48-19-5-3-6-20-48)74-71(76-72)49-21-7-4-8-22-49)61(44-56)64-43-54(57-26-10-9-23-55(57)45-73)33-38-69(64)78-66-30-14-12-28-59(66)63-42-53(32-37-68(63)78)51-25-16-18-47(2)40-51/h3-44H,1-2H3
• InChIKey: JQXMYBHOFJEFPP-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.22
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile?

The IUPAC name of 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile (CID 139495723) is 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile.

What is the SMILES notation for 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile?

The canonical SMILES for 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile is Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3cc(-c4ccccc4C#N)ccc3-n3c4ccccc4c4cc(-c5cccc(C)c5)ccc43)c2)c1.

What is the InChIKey of 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile?

The InChIKey is JQXMYBHOFJEFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48N6/c1-46-17-15-24-50(39-46)52-31-36-67-62(41-52)58-27-11-13-29-65(58)77(67)56-34-35-60(72-75-70(48-19-5-3-6-20-48)74-71(76-72)49-21-7-4-8-22-49)61(44-56)64-43-54(57-26-10-9-23-55(57)45-73)33-38-69(64)78-66-30-14-12-28-59(66)63-42-53(32-37-68(63)78)51-25-16-18-47(2)40-51/h3-44H,1-2H3.

What are the key properties of 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile?

2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 997.22 g/mol, XLogP of 18.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 139495723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).