2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine

C34H24N2S2 — CID 59500086

IUPAC2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine
SMILESCc1ccc2c(c1)sc1cc(/C=C/c3cnc(/C=C/c4ccc5c(c4)sc4cc(C)ccc45)cn3)ccc12
InChIInChI=1S/C34H24N2S2/c1-21-3-11-27-29-13-7-23(17-33(29)37-31(27)15-21)5-9-25-19-36-26(20-35-25)10-6-24-8-14-30-28-12-4-22(2)16-32(28)38-34(30)18-24/h3-20H,1-2H3/b9-5+,10-6+
InChIKeyBAHOTWNYIBWKAF-NXZHAISVSA-N
MW524.71 g/mol
LogP10.17
Rot. Bonds4

About 2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine

2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine (PubChem CID 59500086) has the molecular formula C34H24N2S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine.

Molecular Properties

Compound Name2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine
PubChem CID59500086
Molecular FormulaC34H24N2S2
Molecular Weight524.71 g/mol
Exact Mass524.14
IUPAC Name2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine
SMILESCc1ccc2c(c1)sc1cc(/C=C/c3cnc(/C=C/c4ccc5c(c4)sc4cc(C)ccc45)cn3)ccc12
InChIInChI=1S/C34H24N2S2/c1-21-3-11-27-29-13-7-23(17-33(29)37-31(27)15-21)5-9-25-19-36-26(20-35-25)10-6-24-8-14-30-28-12-4-22(2)16-32(28)38-34(30)18-24/h3-20H,1-2H3/b9-5+,10-6+
InChIKeyBAHOTWNYIBWKAF-NXZHAISVSA-N
XLogP10.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine?
The IUPAC name of 2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine (CID 59500086) is 2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine.
What is the SMILES notation for 2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine?
The canonical SMILES for 2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine is Cc1ccc2c(c1)sc1cc(/C=C/c3cnc(/C=C/c4ccc5c(c4)sc4cc(C)ccc45)cn3)ccc12.
What is the InChIKey of 2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine?
The InChIKey is BAHOTWNYIBWKAF-NXZHAISVSA-N. The full InChI is InChI=1S/C34H24N2S2/c1-21-3-11-27-29-13-7-23(17-33(29)37-31(27)15-21)5-9-25-19-36-26(20-35-25)10-6-24-8-14-30-28-12-4-22(2)16-32(28)38-34(30)18-24/h3-20H,1-2H3/b9-5+,10-6+.
What are the key properties of 2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine?
2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine has a molecular weight of 524.71 g/mol, XLogP of 10.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(E)-2-(7-methyldibenzothiophen-3-yl)ethenyl]pyrazine is sourced from PubChem (CID 59500086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).