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

C32H18N4OS2 — CID 70829949

IUPAC2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2sc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4cc5ccccc5s4)n3)cc2c1
InChIInChI=1S/C32H18N4OS2/c1-5-11-25-21(7-1)17-27(38-25)30-34-29(35-31(36-30)28-18-22-8-2-6-12-26(22)39-28)19-13-15-20(16-14-19)32-33-23-9-3-4-10-24(23)37-32/h1-18H
InChIKeyTVUZCVFRFBLJBX-UHFFFAOYSA-N
MW538.66 g/mol
LogP9.11
Rot. Bonds4

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

2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 70829949) has the molecular formula C32H18N4OS2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID70829949
Molecular FormulaC32H18N4OS2
Molecular Weight538.66 g/mol
Exact Mass538.09
IUPAC Name2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2sc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4cc5ccccc5s4)n3)cc2c1
InChIInChI=1S/C32H18N4OS2/c1-5-11-25-21(7-1)17-27(38-25)30-34-29(35-31(36-30)28-18-22-8-2-6-12-26(22)39-28)19-13-15-20(16-14-19)32-33-23-9-3-4-10-24(23)37-32/h1-18H
InChIKeyTVUZCVFRFBLJBX-UHFFFAOYSA-N
XLogP9.11
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
2,2'-Thiene-2,5-diylbis[5-(2-phenylpropan-2-yl)-1,3-benzoxazole]
CID 2193687
2-[4-(Dibenzothiophen-4-yl)phenyl]benzoxazole
CID 67607725
2-[4-(2,8-Diphenyldibenzothiophen-4-yl)phenyl]benzoxazole
CID 67608627
2-[4-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70830023
2-[4-[4-(4-Fluorocyclohexa-1,5-dien-1-yl)-6-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 90737077
2-[4-[4-Tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176627535
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
2-[4-[4-Chloro-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176628016
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-[(2,5,6-Trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
CID 9457789
2-[5-[4-(1,3-Benzoxazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzoxazole
CID 12317991

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 70829949) is 2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is c1ccc2sc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4cc5ccccc5s4)n3)cc2c1.
What is the InChIKey of 2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is TVUZCVFRFBLJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4OS2/c1-5-11-25-21(7-1)17-27(38-25)30-34-29(35-31(36-30)28-18-22-8-2-6-12-26(22)39-28)19-13-15-20(16-14-19)32-33-23-9-3-4-10-24(23)37-32/h1-18H.
What are the key properties of 2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4,6-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 538.66 g/mol, XLogP of 9.11, 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-bis(1-benzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70829949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).