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

C40H22N4O2S — CID 146513479

IUPAC2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc4c3oc3c(-c5nc6ccccc6o5)cccc34)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C40H22N4O2S/c1-2-11-23(12-3-1)37-42-38(27-16-10-22-33-34(27)26-13-4-7-21-32(26)47-33)44-39(43-37)28-17-8-14-24-25-15-9-18-29(36(25)46-35(24)28)40-41-30-19-5-6-20-31(30)45-40/h1-22H
InChIKeyWDCMSPQYVJVTBB-UHFFFAOYSA-N
MW622.71 g/mol
LogP10.95
Rot. Bonds4

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

2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole (PubChem CID 146513479) has the molecular formula C40H22N4O2S and a molecular weight of 622.71 g/mol. Its IUPAC name is 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
PubChem CID146513479
Molecular FormulaC40H22N4O2S
Molecular Weight622.71 g/mol
Exact Mass622.15
IUPAC Name2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc4c3oc3c(-c5nc6ccccc6o5)cccc34)nc(-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C40H22N4O2S/c1-2-11-23(12-3-1)37-42-38(27-16-10-22-33-34(27)26-13-4-7-21-32(26)47-33)44-39(43-37)28-17-8-14-24-25-15-9-18-29(36(25)46-35(24)28)40-41-30-19-5-6-20-31(30)45-40/h1-22H
InChIKeyWDCMSPQYVJVTBB-UHFFFAOYSA-N
XLogP10.95
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole
CID 147569754
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-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzoxazole
CID 147547147
2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole
CID 153175307
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole;2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole;2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole;2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
CID 159598299
2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
CID 148591128
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 147713539
2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
CID 176740369
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-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1,3-benzoxazole
CID 147341633
2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 153069883
2-dibenzofuran-4-yl-4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155079038

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole (CID 146513479) is 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole is c1ccc(-c2nc(-c3cccc4c3oc3c(-c5nc6ccccc6o5)cccc34)nc(-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole?
The InChIKey is WDCMSPQYVJVTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O2S/c1-2-11-23(12-3-1)37-42-38(27-16-10-22-33-34(27)26-13-4-7-21-32(26)47-33)44-39(43-37)28-17-8-14-24-25-15-9-18-29(36(25)46-35(24)28)40-41-30-19-5-6-20-31(30)45-40/h1-22H.
What are the key properties of 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole?
2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole has a molecular weight of 622.71 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 146513479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).