2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole

C34H20N4OS — CID 147569754

IUPAC2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cccc(-c6nc7ccccc7o6)c5c34)n2)cc1
InChIInChI=1S/C34H20N4OS/c1-3-11-21(12-4-1)31-36-32(22-13-5-2-6-14-22)38-33(37-31)23-15-9-19-27-29(23)30-24(16-10-20-28(30)40-27)34-35-25-17-7-8-18-26(25)39-34/h1-20H
InChIKeyFUGVBPAFRUKLAF-UHFFFAOYSA-N
MW532.63 g/mol
LogP9.05
Rot. Bonds4

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole (PubChem CID 147569754) has the molecular formula C34H20N4OS and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole
PubChem CID147569754
Molecular FormulaC34H20N4OS
Molecular Weight532.63 g/mol
Exact Mass532.14
IUPAC Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cccc(-c6nc7ccccc7o6)c5c34)n2)cc1
InChIInChI=1S/C34H20N4OS/c1-3-11-21(12-4-1)31-36-32(22-13-5-2-6-14-22)38-33(37-31)23-15-9-19-27-29(23)30-24(16-10-20-28(30)40-27)34-35-25-17-7-8-18-26(25)39-34/h1-20H
InChIKeyFUGVBPAFRUKLAF-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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Related Compounds

2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
CID 148591128
2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
CID 146513479
2-[3-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 153029194
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 147713539
2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzoxazole
CID 147257373
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1,3-benzoxazole
CID 147341633
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 153069883
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-1,3-benzoxazole
CID 147874262
2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 147143568
2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 146955128
2-[9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzoxazole
CID 147547147

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole (CID 147569754) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cccc(-c6nc7ccccc7o6)c5c34)n2)cc1.
What is the InChIKey of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole?
The InChIKey is FUGVBPAFRUKLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N4OS/c1-3-11-21(12-4-1)31-36-32(22-13-5-2-6-14-22)38-33(37-31)23-15-9-19-27-29(23)30-24(16-10-20-28(30)40-27)34-35-25-17-7-8-18-26(25)39-34/h1-20H.
What are the key properties of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole?
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 147569754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).