10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine

C67H43N7OS — CID 129291650

About 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine

10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine (PubChem CID 129291650) has the molecular formula C67H43N7OS and a molecular weight of 994.20 g/mol. Its IUPAC name is 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine
• PubChem CID: 129291650
• Molecular Formula: C67H43N7OS
• Molecular Weight: 994.20 g/mol
• Exact Mass: 993.32
• IUPAC Name: 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine
• SMILES: c1ccc(-c2cc(-c3cc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc(N5c6ccccc6Oc6ccccc65)c4)cc(N4c5ccccc5Sc5ccccc54)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C67H43N7OS/c1-5-21-44(22-6-1)54-43-55(69-64(68-54)45-23-7-2-8-24-45)50-37-48(39-52(41-50)74-58-31-15-19-35-62(58)76-63-36-20-16-32-59(63)74)49-38-51(42-53(40-49)73-56-29-13-17-33-60(56)75-61-34-18-14-30-57(61)73)67-71-65(46-25-9-3-10-26-46)70-66(72-67)47-27-11-4-12-28-47/h1-43H
• InChIKey: DZKNLYUTTDGJAY-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 80.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.20
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine?

The IUPAC name of 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine (CID 129291650) is 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine.

What is the SMILES notation for 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine?

The canonical SMILES for 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine is c1ccc(-c2cc(-c3cc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc(N5c6ccccc6Oc6ccccc65)c4)cc(N4c5ccccc5Sc5ccccc54)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine?

The InChIKey is DZKNLYUTTDGJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43N7OS/c1-5-21-44(22-6-1)54-43-55(69-64(68-54)45-23-7-2-8-24-45)50-37-48(39-52(41-50)74-58-31-15-19-35-62(58)76-63-36-20-16-32-59(63)74)49-38-51(42-53(40-49)73-56-29-13-17-33-60(56)75-61-34-18-14-30-57(61)73)67-71-65(46-25-9-3-10-26-46)70-66(72-67)47-27-11-4-12-28-47/h1-43H.

What are the key properties of 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine?

10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine has a molecular weight of 994.20 g/mol, XLogP of 17.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine is sourced from PubChem (CID 129291650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).