4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

C57H36N4 — CID 171588962

About 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 171588962) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 171588962
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4cccc(C5(c6ccccc6)c6ccccc6-c6c5ccc5ccccc65)c4)cc3)n2)cc1
• InChI: InChI=1S/C57H36N4/c58-37-38-22-24-43(25-23-38)54-59-55(44-30-26-40(27-31-44)39-12-3-1-4-13-39)61-56(60-54)45-32-28-41(29-33-45)46-15-11-18-48(36-46)57(47-16-5-2-6-17-47)51-21-10-9-20-50(51)53-49-19-8-7-14-42(49)34-35-52(53)57/h1-36H
• InChIKey: ZTUNKZOCIKYCMN-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 171588962) is 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4cccc(C5(c6ccccc6)c6ccccc6-c6c5ccc5ccccc65)c4)cc3)n2)cc1.

What is the InChIKey of 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is ZTUNKZOCIKYCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c58-37-38-22-24-43(25-23-38)54-59-55(44-30-26-40(27-31-44)39-12-3-1-4-13-39)61-56(60-54)45-32-28-41(29-33-45)46-15-11-18-48(36-46)57(47-16-5-2-6-17-47)51-21-10-9-20-50(51)53-49-19-8-7-14-42(49)34-35-52(53)57/h1-36H.

What are the key properties of 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 776.94 g/mol, XLogP of 13.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 171588962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).