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

C58H36N6 — CID 138579613

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

5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 138579613) has the molecular formula C58H36N6 and a molecular weight of 816.97 g/mol. Its IUPAC name is 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 138579613
• Molecular Formula: C58H36N6
• Molecular Weight: 816.97 g/mol
• Exact Mass: 816.30
• IUPAC Name: 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)ccc1-c1nc(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)n1
• InChI: InChI=1S/C58H36N6/c59-37-44-34-46(29-30-47(44)58-61-56(39-17-6-2-7-18-39)60-57(62-58)43-20-14-19-40(33-43)38-15-4-1-5-16-38)64-53-26-13-11-24-49(53)51-36-42(28-32-55(51)64)41-27-31-54-50(35-41)48-23-10-12-25-52(48)63(54)45-21-8-3-9-22-45/h1-36H
• InChIKey: JJEPSMDQOVNWAY-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.97
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 138579613) is 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)ccc1-c1nc(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)n1.

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

The InChIKey is JJEPSMDQOVNWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N6/c59-37-44-34-46(29-30-47(44)58-61-56(39-17-6-2-7-18-39)60-57(62-58)43-20-14-19-40(33-43)38-15-4-1-5-16-38)64-53-26-13-11-24-49(53)51-36-42(28-32-55(51)64)41-27-31-54-50(35-41)48-23-10-12-25-52(48)63(54)45-21-8-3-9-22-45/h1-36H.

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

5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 816.97 g/mol, XLogP of 14.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 138579613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).