2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine

C57H38N6O2S — CID 168802957

About 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine

2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine (PubChem CID 168802957) has the molecular formula C57H38N6O2S and a molecular weight of 871.04 g/mol. Its IUPAC name is 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 168802957
• Molecular Formula: C57H38N6O2S
• Molecular Weight: 871.04 g/mol
• Exact Mass: 870.28
• IUPAC Name: 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)Oc2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)Oc5ccccc5S6)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc21
• InChI: InChI=1S/C57H38N6O2S/c1-57(2)45-23-13-12-22-42(45)43-30-26-38(33-47(43)65-57)41-29-27-39(32-44(41)56-62-52(36-18-8-4-9-19-36)58-53(63-56)37-20-10-5-11-21-37)54-59-51(35-16-6-3-7-17-35)60-55(61-54)40-28-31-50-48(34-40)64-46-24-14-15-25-49(46)66-50/h3-34H,1-2H3
• InChIKey: HJLLSIKERHLNDO-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 95.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.04
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine (CID 168802957) is 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine is CC1(C)Oc2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)Oc5ccccc5S6)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc21.

What is the InChIKey of 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine?

The InChIKey is HJLLSIKERHLNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N6O2S/c1-57(2)45-23-13-12-22-42(45)43-30-26-38(33-47(43)65-57)41-29-27-39(32-44(41)56-62-52(36-18-8-4-9-19-36)58-53(63-56)37-20-10-5-11-21-37)54-59-51(35-16-6-3-7-17-35)60-55(61-54)40-28-31-50-48(34-40)64-46-24-14-15-25-49(46)66-50/h3-34H,1-2H3.

What are the key properties of 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine?

2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine has a molecular weight of 871.04 g/mol, XLogP of 14.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168802957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).