5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile

C40H36N10S2 — CID 100925817

IUPAC5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile
SMILESCN1/C(=C\c2nc(C#N)c(C#N)nc2SCCCCSc2nc(C#N)c(C#N)nc2/C=C2\N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C40H36N10S2/c1-39(2)25-13-7-9-15-33(25)49(5)35(39)19-27-37(47-31(23-43)29(21-41)45-27)51-17-11-12-18-52-38-28(46-30(22-42)32(24-44)48-38)20-36-40(3,4)26-14-8-10-16-34(26)50(36)6/h7-10,13-16,19-20H,11-12,17-18H2,1-6H3/b35-19-,36-20-
InChIKeyRMJGSPKSIMQQDS-ZIVFCYQMSA-N
MW720.93 g/mol
LogP7.95
Rot. Bonds9

About 5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile

5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile (PubChem CID 100925817) has the molecular formula C40H36N10S2 and a molecular weight of 720.93 g/mol. Its IUPAC name is 5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile
PubChem CID100925817
Molecular FormulaC40H36N10S2
Molecular Weight720.93 g/mol
Exact Mass720.26
IUPAC Name5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile
SMILESCN1/C(=C\c2nc(C#N)c(C#N)nc2SCCCCSc2nc(C#N)c(C#N)nc2/C=C2\N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C40H36N10S2/c1-39(2)25-13-7-9-15-33(25)49(5)35(39)19-27-37(47-31(23-43)29(21-41)45-27)51-17-11-12-18-52-38-28(46-30(22-42)32(24-44)48-38)20-36-40(3,4)26-14-8-10-16-34(26)50(36)6/h7-10,13-16,19-20H,11-12,17-18H2,1-6H3/b35-19-,36-20-
InChIKeyRMJGSPKSIMQQDS-ZIVFCYQMSA-N
XLogP7.95
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.93
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile?
The IUPAC name of 5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile (CID 100925817) is 5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile?
The canonical SMILES for 5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile is CN1/C(=C\c2nc(C#N)c(C#N)nc2SCCCCSc2nc(C#N)c(C#N)nc2/C=C2\N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile?
The InChIKey is RMJGSPKSIMQQDS-ZIVFCYQMSA-N. The full InChI is InChI=1S/C40H36N10S2/c1-39(2)25-13-7-9-15-33(25)49(5)35(39)19-27-37(47-31(23-43)29(21-41)45-27)51-17-11-12-18-52-38-28(46-30(22-42)32(24-44)48-38)20-36-40(3,4)26-14-8-10-16-34(26)50(36)6/h7-10,13-16,19-20H,11-12,17-18H2,1-6H3/b35-19-,36-20-.
What are the key properties of 5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile?
5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile has a molecular weight of 720.93 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5,6-dicyano-3-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazin-2-yl]sulfanylbutylsulfanyl]-6-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 100925817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).