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

C40H22N4OS2 — CID 70830018

IUPAC2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4nc(-c5ccc6sc7ccccc7c6c5)nc(-c5ccc6sc7ccccc7c6c5)n4)cc3)nc2c1
InChIInChI=1S/C40H22N4OS2/c1-5-11-33-27(7-1)29-21-25(17-19-35(29)46-33)38-42-37(23-13-15-24(16-14-23)40-41-31-9-3-4-10-32(31)45-40)43-39(44-38)26-18-20-36-30(22-26)28-8-2-6-12-34(28)47-36/h1-22H
InChIKeyXWDCHXWEVUHGLH-UHFFFAOYSA-N
MW638.78 g/mol
LogP11.42
Rot. Bonds4

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

2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 70830018) has the molecular formula C40H22N4OS2 and a molecular weight of 638.78 g/mol. Its IUPAC name is 2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID70830018
Molecular FormulaC40H22N4OS2
Molecular Weight638.78 g/mol
Exact Mass638.12
IUPAC Name2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4nc(-c5ccc6sc7ccccc7c6c5)nc(-c5ccc6sc7ccccc7c6c5)n4)cc3)nc2c1
InChIInChI=1S/C40H22N4OS2/c1-5-11-33-27(7-1)29-21-25(17-19-35(29)46-33)38-42-37(23-13-15-24(16-14-23)40-41-31-9-3-4-10-32(31)45-40)43-39(44-38)26-18-20-36-30(22-26)28-8-2-6-12-34(28)47-36/h1-22H
InChIKeyXWDCHXWEVUHGLH-UHFFFAOYSA-N
XLogP11.42
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[(2-Methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole
CID 1177269
2-[4-(Dibenzothiophen-4-yl)phenyl]benzoxazole
CID 67607725
2-[4-(2,8-Diphenyldibenzothiophen-4-yl)phenyl]benzoxazole
CID 67608627
12-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-a]carbazole
CID 155158582
7-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-b]carbazole
CID 155159533
3-[4-(1,3-Benzoxazol-2-yl)-2-fluorophenyl]-5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 170027880
2-[4-[4-(3-Fluorophenyl)-6-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176627570
8-[4-(2,3,4,5,6-Pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene
CID 176647188
2-[5-[4-(1,3-Benzoxazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzoxazole
CID 12317991
2-Benzo[f][1]benzothiol-2-yl-1,3-benzoxazole
CID 20133079
2-[5-(1,3-Benzoxazol-2-yl)thiophen-2-yl]-5-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3-benzoxazole
CID 20606680
2-[4-[4,6-Bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 22960120

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 70830018) is 2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(-c4nc(-c5ccc6sc7ccccc7c6c5)nc(-c5ccc6sc7ccccc7c6c5)n4)cc3)nc2c1.
What is the InChIKey of 2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is XWDCHXWEVUHGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4OS2/c1-5-11-33-27(7-1)29-21-25(17-19-35(29)46-33)38-42-37(23-13-15-24(16-14-23)40-41-31-9-3-4-10-32(31)45-40)43-39(44-38)26-18-20-36-30(22-26)28-8-2-6-12-34(28)47-36/h1-22H.
What are the key properties of 2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 638.78 g/mol, XLogP of 11.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70830018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).