2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C40H26N4OS2 — CID 70829956

IUPAC2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(Sc2ccc(-c3nc(-c4ccc(Sc5ccccc5)cc4)nc(-c4ccc(-c5nc6ccccc6o5)cc4)n3)cc2)cc1
InChIInChI=1S/C40H26N4OS2/c1-3-9-31(10-4-1)46-33-23-19-28(20-24-33)38-42-37(27-15-17-30(18-16-27)40-41-35-13-7-8-14-36(35)45-40)43-39(44-38)29-21-25-34(26-22-29)47-32-11-5-2-6-12-32/h1-26H
InChIKeyQDASDYZEAQQNPG-UHFFFAOYSA-N
MW642.81 g/mol
LogP10.98
Rot. Bonds8

About 2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 70829956) has the molecular formula C40H26N4OS2 and a molecular weight of 642.81 g/mol. Its IUPAC name is 2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID70829956
Molecular FormulaC40H26N4OS2
Molecular Weight642.81 g/mol
Exact Mass642.15
IUPAC Name2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(Sc2ccc(-c3nc(-c4ccc(Sc5ccccc5)cc4)nc(-c4ccc(-c5nc6ccccc6o5)cc4)n3)cc2)cc1
InChIInChI=1S/C40H26N4OS2/c1-3-9-31(10-4-1)46-33-23-19-28(20-24-33)38-42-37(27-15-17-30(18-16-27)40-41-35-13-7-8-14-36(35)45-40)43-39(44-38)29-21-25-34(26-22-29)47-32-11-5-2-6-12-32/h1-26H
InChIKeyQDASDYZEAQQNPG-UHFFFAOYSA-N
XLogP10.98
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.81
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 70829956) is 2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is c1ccc(Sc2ccc(-c3nc(-c4ccc(Sc5ccccc5)cc4)nc(-c4ccc(-c5nc6ccccc6o5)cc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is QDASDYZEAQQNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4OS2/c1-3-9-31(10-4-1)46-33-23-19-28(20-24-33)38-42-37(27-15-17-30(18-16-27)40-41-35-13-7-8-14-36(35)45-40)43-39(44-38)29-21-25-34(26-22-29)47-32-11-5-2-6-12-32/h1-26H.
What are the key properties of 2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 642.81 g/mol, XLogP of 10.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(4-phenylsulfanylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70829956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).