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

C52H31N5O — CID 168774788

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

3-[3-[4-(9-phenylcarbazol-3-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774788) has the molecular formula C52H31N5O and a molecular weight of 741.85 g/mol. Its IUPAC name is 3-[3-[4-(9-phenylcarbazol-3-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4-(9-phenylcarbazol-3-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168774788
• Molecular Formula: C52H31N5O
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.25
• IUPAC Name: 3-[3-[4-(9-phenylcarbazol-3-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C52H31N5O/c53-32-33-12-9-15-35(28-33)36-16-10-17-37(29-36)50-54-51(38-25-27-46-44(30-38)42-20-7-8-22-45(42)57(46)40-18-5-2-6-19-40)56-52(55-50)39-24-26-43-48(31-39)58-47-23-11-21-41(49(43)47)34-13-3-1-4-14-34/h1-31H
• InChIKey: BISIBZBRLASWDO-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 80.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.85
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-(9-phenylcarbazol-3-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774788) is 3-[3-[4-(9-phenylcarbazol-3-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-[4-(9-phenylcarbazol-3-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)n3)c2)c1.

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

The InChIKey is BISIBZBRLASWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5O/c53-32-33-12-9-15-35(28-33)36-16-10-17-37(29-36)50-54-51(38-25-27-46-44(30-38)42-20-7-8-22-45(42)57(46)40-18-5-2-6-19-40)56-52(55-50)39-24-26-43-48(31-39)58-47-23-11-21-41(49(43)47)34-13-3-1-4-14-34/h1-31H.

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

3-[3-[4-(9-phenylcarbazol-3-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 741.85 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(9-phenylcarbazol-3-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).