2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole

C34H20N4OS — CID 90201727

IUPAC2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5cc6sc7ccccc7c6cc5o4)cc3)n2)cc1
InChIInChI=1S/C34H20N4OS/c1-3-9-21(10-4-1)31-36-32(22-11-5-2-6-12-22)38-33(37-31)23-15-17-24(18-16-23)34-35-27-20-30-26(19-28(27)39-34)25-13-7-8-14-29(25)40-30/h1-20H
InChIKeyGEIRPGWZSUEENK-UHFFFAOYSA-N
MW532.63 g/mol
LogP9.05
Rot. Bonds4

About 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole (PubChem CID 90201727) has the molecular formula C34H20N4OS and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole.

Molecular Properties

Compound Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
PubChem CID90201727
Molecular FormulaC34H20N4OS
Molecular Weight532.63 g/mol
Exact Mass532.14
IUPAC Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5cc6sc7ccccc7c6cc5o4)cc3)n2)cc1
InChIInChI=1S/C34H20N4OS/c1-3-9-21(10-4-1)31-36-32(22-11-5-2-6-12-22)38-33(37-31)23-15-17-24(18-16-23)34-35-27-20-30-26(19-28(27)39-34)25-13-7-8-14-29(25)40-30/h1-20H
InChIKeyGEIRPGWZSUEENK-UHFFFAOYSA-N
XLogP9.05
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole (CID 90201727) is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole.
What is the SMILES notation for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The canonical SMILES for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5cc6sc7ccccc7c6cc5o4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The InChIKey is GEIRPGWZSUEENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N4OS/c1-3-9-21(10-4-1)31-36-32(22-11-5-2-6-12-22)38-33(37-31)23-15-17-24(18-16-23)34-35-27-20-30-26(19-28(27)39-34)25-13-7-8-14-29(25)40-30/h1-20H.
What are the key properties of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole has a molecular weight of 532.63 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazole is sourced from PubChem (CID 90201727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).