4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine

C30H22F6N2O2S — CID 143493256

IUPAC4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine
SMILESCOc1ccc(/C=C/c2ccnc(Sc3cc(/C=C/c4ccc(OC)c(C(F)(F)F)c4)ccn3)c2)cc1C(F)(F)F
InChIInChI=1S/C30H22F6N2O2S/c1-39-25-9-7-19(15-23(25)29(31,32)33)3-5-21-11-13-37-27(17-21)41-28-18-22(12-14-38-28)6-4-20-8-10-26(40-2)24(16-20)30(34,35)36/h3-18H,1-2H3/b5-3+,6-4+
InChIKeyXIQVFAVJBHHHTI-GGWOSOGESA-N
MW588.57 g/mol
LogP9.02
Rot. Bonds8

About 4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine

4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine (PubChem CID 143493256) has the molecular formula C30H22F6N2O2S and a molecular weight of 588.57 g/mol. Its IUPAC name is 4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine.

Molecular Properties

Compound Name4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine
PubChem CID143493256
Molecular FormulaC30H22F6N2O2S
Molecular Weight588.57 g/mol
Exact Mass588.13
IUPAC Name4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine
SMILESCOc1ccc(/C=C/c2ccnc(Sc3cc(/C=C/c4ccc(OC)c(C(F)(F)F)c4)ccn3)c2)cc1C(F)(F)F
InChIInChI=1S/C30H22F6N2O2S/c1-39-25-9-7-19(15-23(25)29(31,32)33)3-5-21-11-13-37-27(17-21)41-28-18-22(12-14-38-28)6-4-20-8-10-26(40-2)24(16-20)30(34,35)36/h3-18H,1-2H3/b5-3+,6-4+
InChIKeyXIQVFAVJBHHHTI-GGWOSOGESA-N
XLogP9.02
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[4-methoxy-3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 117333672
1-methoxy-4-[(E)-2-[3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-(trifluoromethyl)benzene
CID 90670107
2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole
CID 58342050
4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene
CID 123568953
4-[4-methoxy-3-(trifluoromethyl)phenyl]sulfanylphenol
CID 91879718
2-[(E)-[4-methoxy-3-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880684
benzyl N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472456
1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 121234937
4-ethoxy-1-methoxy-2-(trifluoromethyl)benzene
CID 175522284
1-methoxy-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 22952870
2-methoxy-5-(2-pyridin-4-ylethenyl)phenol
CID 54474523
4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
CID 87540126

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine?
The IUPAC name of 4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine (CID 143493256) is 4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine.
What is the SMILES notation for 4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine?
The canonical SMILES for 4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine is COc1ccc(/C=C/c2ccnc(Sc3cc(/C=C/c4ccc(OC)c(C(F)(F)F)c4)ccn3)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine?
The InChIKey is XIQVFAVJBHHHTI-GGWOSOGESA-N. The full InChI is InChI=1S/C30H22F6N2O2S/c1-39-25-9-7-19(15-23(25)29(31,32)33)3-5-21-11-13-37-27(17-21)41-28-18-22(12-14-38-28)6-4-20-8-10-26(40-2)24(16-20)30(34,35)36/h3-18H,1-2H3/b5-3+,6-4+.
What are the key properties of 4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine?
4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine has a molecular weight of 588.57 g/mol, XLogP of 9.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-[[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]sulfanyl]pyridine is sourced from PubChem (CID 143493256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).