6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile

C51H34N4 — CID 161105565

About 6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile

6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile (PubChem CID 161105565) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile
• PubChem CID: 161105565
• Molecular Formula: C51H34N4
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.28
• IUPAC Name: 6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2cc3c(-c4ccc5ccccc5c4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cccc3cc21
• InChI: InChI=1S/C51H34N4/c1-51(2)45-28-32(31-52)20-26-41(45)44-30-43-38(29-46(44)51)17-11-19-40(43)42-27-25-33-12-9-10-18-39(33)47(42)34-21-23-37(24-22-34)50-54-48(35-13-5-3-6-14-35)53-49(55-50)36-15-7-4-8-16-36/h3-30H,1-2H3
• InChIKey: LQPMYKQQPKRTGS-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 6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile?

The IUPAC name of 6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile (CID 161105565) is 6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile.

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

The canonical SMILES for 6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2cc3c(-c4ccc5ccccc5c4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cccc3cc21.

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

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

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

6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-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 6-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-11,11-dimethylbenzo[b]fluorene-2-carbonitrile is sourced from PubChem (CID 161105565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).