9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile

C49H34N4S — CID 163965027

About 9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile

9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile (PubChem CID 163965027) has the molecular formula C49H34N4S and a molecular weight of 710.91 g/mol. Its IUPAC name is 9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile
• PubChem CID: 163965027
• Molecular Formula: C49H34N4S
• Molecular Weight: 710.91 g/mol
• Exact Mass: 710.25
• IUPAC Name: 9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile
• SMILES: CC1(C)c2ccccc2Sc2cc(C#N)c(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)c3)cc21
• InChI: InChI=1S/C49H34N4S/c1-49(2)42-24-9-10-25-44(42)54-45-29-40(31-50)41(30-43(45)49)37-21-11-19-35(26-37)36-20-13-23-39(28-36)48-52-46(33-16-7-4-8-17-33)51-47(53-48)38-22-12-18-34(27-38)32-14-5-3-6-15-32/h3-30H,1-2H3
• InChIKey: SKYFOZDCXKZPLT-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 62.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.91
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile (CID 163965027) is 9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile.

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

The canonical SMILES for 9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile is CC1(C)c2ccccc2Sc2cc(C#N)c(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)c3)cc21.

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

The InChIKey is SKYFOZDCXKZPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4S/c1-49(2)42-24-9-10-25-44(42)54-45-29-40(31-50)41(30-43(45)49)37-21-11-19-35(26-37)36-20-13-23-39(28-36)48-52-46(33-16-7-4-8-17-33)51-47(53-48)38-22-12-18-34(27-38)32-14-5-3-6-15-32/h3-30H,1-2H3.

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

9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile has a molecular weight of 710.91 g/mol, XLogP of 12.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile is sourced from PubChem (CID 163965027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).