4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile

C51H34N4 — CID 165152296

About 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile

4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile (PubChem CID 165152296) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile
• PubChem CID: 165152296
• Molecular Formula: C51H34N4
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.28
• IUPAC Name: 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile
• SMILES: CC1(C)c2ccccc2-c2c(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccc(C#N)c5ccccc45)c3)cc3ccccc3c21
• InChI: InChI=1S/C51H34N4/c1-51(2)45-24-14-13-23-43(45)46-44(30-34-19-9-10-21-41(34)47(46)51)37-27-36(40-26-25-35(31-52)39-20-11-12-22-42(39)40)28-38(29-37)50-54-48(32-15-5-3-6-16-32)53-49(55-50)33-17-7-4-8-18-33/h3-30H,1-2H3
• InChIKey: YQQZBUZIYPPSJE-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile (CID 165152296) is 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile is CC1(C)c2ccccc2-c2c(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccc(C#N)c5ccccc45)c3)cc3ccccc3c21.

What is the InChIKey of 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile?

The InChIKey is YQQZBUZIYPPSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-51(2)45-24-14-13-23-43(45)46-44(30-34-19-9-10-21-41(34)47(46)51)37-27-36(40-26-25-35(31-52)39-20-11-12-22-42(39)40)28-38(29-37)50-54-48(32-15-5-3-6-16-32)53-49(55-50)33-17-7-4-8-18-33/h3-30H,1-2H3.

What are the key properties of 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile?

4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile has a molecular weight of 702.86 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 165152296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).