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

C53H34N4 — CID 146539072

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

3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile (PubChem CID 146539072) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
• PubChem CID: 146539072
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cccc(C3(c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)c4ccccc4-c4ccccc43)c2)c1
• InChI: InChI=1S/C53H34N4/c54-35-36-15-11-20-39(31-36)41-22-13-25-44(33-41)53(48-29-9-7-27-46(48)47-28-8-10-30-49(47)53)45-26-14-24-43(34-45)52-56-50(38-18-5-2-6-19-38)55-51(57-52)42-23-12-21-40(32-42)37-16-3-1-4-17-37/h1-34H
• InChIKey: DHQJQKBHBNBTTB-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile (CID 146539072) is 3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(C3(c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)c4ccccc4-c4ccccc43)c2)c1.

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

The InChIKey is DHQJQKBHBNBTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c54-35-36-15-11-20-39(31-36)41-22-13-25-44(33-41)53(48-29-9-7-27-46(48)47-28-8-10-30-49(47)53)45-26-14-24-43(34-45)52-56-50(38-18-5-2-6-19-38)55-51(57-52)42-23-12-21-40(32-42)37-16-3-1-4-17-37/h1-34H.

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

3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile has a molecular weight of 726.88 g/mol, XLogP of 12.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 146539072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).