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

C80H53N13 — CID 170444671

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

3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 170444671) has the molecular formula C80H53N13 and a molecular weight of 1196.39 g/mol. Its IUPAC name is 3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 170444671
• Molecular Formula: C80H53N13
• Molecular Weight: 1196.39 g/mol
• Exact Mass: 1195.45
• IUPAC Name: 3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-c2cc(C#N)ccc2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)nc(-n2c3ccc(C)cc3c3cc(C)ccc32)n1
• InChI: InChI=1S/C80H53N13/c1-47-25-32-67-58(39-47)59-40-48(2)26-33-68(59)92(67)79-88-78(89-80(90-79)93-69-34-27-49(3)41-60(69)61-42-50(4)28-35-70(61)93)64-43-51(46-81)29-36-71(64)91-65-37-30-56(76-84-72(52-17-9-5-10-18-52)82-73(85-76)53-19-11-6-12-20-53)44-62(65)63-45-57(31-38-66(63)91)77-86-74(54-21-13-7-14-22-54)83-75(87-77)55-23-15-8-16-24-55/h5-45H,1-4H3
• InChIKey: MRMMQOXOWTYLOM-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 154.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.39
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (CID 170444671) is 3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1nc(-c2cc(C#N)ccc2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)nc(-n2c3ccc(C)cc3c3cc(C)ccc32)n1.

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

The InChIKey is MRMMQOXOWTYLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H53N13/c1-47-25-32-67-58(39-47)59-40-48(2)26-33-68(59)92(67)79-88-78(89-80(90-79)93-69-34-27-49(3)41-60(69)61-42-50(4)28-35-70(61)93)64-43-51(46-81)29-36-71(64)91-65-37-30-56(76-84-72(52-17-9-5-10-18-52)82-73(85-76)53-19-11-6-12-20-53)44-62(65)63-45-57(31-38-66(63)91)77-86-74(54-21-13-7-14-22-54)83-75(87-77)55-23-15-8-16-24-55/h5-45H,1-4H3.

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

3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1196.39 g/mol, XLogP of 18.31, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,6-bis(3,6-dimethylcarbazol-9-yl)-1,3,5-triazin-2-yl]-4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 170444671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).