2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine

C115H76N6S — CID 88886322

About 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine

2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine (PubChem CID 88886322) has the molecular formula C115H76N6S and a molecular weight of 1573.98 g/mol. Its IUPAC name is 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
• PubChem CID: 88886322
• Molecular Formula: C115H76N6S
• Molecular Weight: 1573.98 g/mol
• Exact Mass: 1572.59
• IUPAC Name: 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cccc(-c5cccc(C6(c7cccc(-c8cccc(-c9nc(-c%10cc(-c%11ccccc%11)cc(-c%11ccccc%11)c%10)nc(-c%10cc(-c%11ccccc%11)cc(-c%11ccccc%11)c%10)n9)c8)c7)c7ccccc7Sc7ccccc76)c5)c4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)c2)cc1
• InChI: InChI=1S/C115H76N6S/c1-9-33-77(34-10-1)91-63-92(78-35-11-2-12-36-78)68-99(67-91)111-116-109(117-112(120-111)100-69-93(79-37-13-3-14-38-79)64-94(70-100)80-39-15-4-16-40-80)89-53-29-49-85(61-89)87-51-31-55-103(75-87)115(105-57-25-27-59-107(105)122-108-60-28-26-58-106(108)115)104-56-32-52-88(76-104)86-50-30-54-90(62-86)110-118-113(101-71-95(81-41-17-5-18-42-81)65-96(72-101)82-43-19-6-20-44-82)121-114(119-110)102-73-97(83-45-21-7-22-46-83)66-98(74-102)84-47-23-8-24-48-84/h1-76H
• InChIKey: TUQZZZRLGCHVAF-UHFFFAOYSA-N
• XLogP: 29.58
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1573.98
LogP ≤ 5	29.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine (CID 88886322) is 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cccc(-c5cccc(C6(c7cccc(-c8cccc(-c9nc(-c%10cc(-c%11ccccc%11)cc(-c%11ccccc%11)c%10)nc(-c%10cc(-c%11ccccc%11)cc(-c%11ccccc%11)c%10)n9)c8)c7)c7ccccc7Sc7ccccc76)c5)c4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)c2)cc1.

What is the InChIKey of 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine?

The InChIKey is TUQZZZRLGCHVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H76N6S/c1-9-33-77(34-10-1)91-63-92(78-35-11-2-12-36-78)68-99(67-91)111-116-109(117-112(120-111)100-69-93(79-37-13-3-14-38-79)64-94(70-100)80-39-15-4-16-40-80)89-53-29-49-85(61-89)87-51-31-55-103(75-87)115(105-57-25-27-59-107(105)122-108-60-28-26-58-106(108)115)104-56-32-52-88(76-104)86-50-30-54-90(62-86)110-118-113(101-71-95(81-41-17-5-18-42-81)65-96(72-101)82-43-19-6-20-44-82)121-114(119-110)102-73-97(83-45-21-7-22-46-83)66-98(74-102)84-47-23-8-24-48-84/h1-76H.

What are the key properties of 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine?

2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine has a molecular weight of 1573.98 g/mol, XLogP of 29.58, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 88886322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).