5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile

C35H19N5S6 — CID 122502641

IUPAC5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile
SMILESCCCn1c2cc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)sc2c2sc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)cc21
InChIInChI=1S/C35H19N5S6/c1-2-11-40-26-14-32(30-9-3-22(41-30)12-20(16-36)28-7-5-24(18-38)43-28)45-34(26)35-27(40)15-33(46-35)31-10-4-23(42-31)13-21(17-37)29-8-6-25(19-39)44-29/h3-10,12-15H,2,11H2,1H3/b20-12+,21-13+
InChIKeyJFKYQAUTTVVILX-ZIOPAAQOSA-N
MW701.97 g/mol
LogP11.78
Rot. Bonds8

About 5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile

5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile (PubChem CID 122502641) has the molecular formula C35H19N5S6 and a molecular weight of 701.97 g/mol. Its IUPAC name is 5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile
PubChem CID122502641
Molecular FormulaC35H19N5S6
Molecular Weight701.97 g/mol
Exact Mass701.00
IUPAC Name5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile
SMILESCCCn1c2cc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)sc2c2sc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)cc21
InChIInChI=1S/C35H19N5S6/c1-2-11-40-26-14-32(30-9-3-22(41-30)12-20(16-36)28-7-5-24(18-38)43-28)45-34(26)35-27(40)15-33(46-35)31-10-4-23(42-31)13-21(17-37)29-8-6-25(19-39)44-29/h3-10,12-15H,2,11H2,1H3/b20-12+,21-13+
InChIKeyJFKYQAUTTVVILX-ZIOPAAQOSA-N
XLogP11.78
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.97
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile (CID 122502641) is 5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile is CCCn1c2cc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)sc2c2sc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)cc21.
What is the InChIKey of 5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile?
The InChIKey is JFKYQAUTTVVILX-ZIOPAAQOSA-N. The full InChI is InChI=1S/C35H19N5S6/c1-2-11-40-26-14-32(30-9-3-22(41-30)12-20(16-36)28-7-5-24(18-38)43-28)45-34(26)35-27(40)15-33(46-35)31-10-4-23(42-31)13-21(17-37)29-8-6-25(19-39)44-29/h3-10,12-15H,2,11H2,1H3/b20-12+,21-13+.
What are the key properties of 5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile?
5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile has a molecular weight of 701.97 g/mol, XLogP of 11.78, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 122502641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).