2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile

C38H29N5S4 — CID 87060368

IUPAC2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCCCCc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)c1sc(-c3sc(C=C(C#N)C#N)cc3CCCC)cc1n2-c1ccccc1
InChIInChI=1S/C38H29N5S4/c1-3-5-10-26-16-29(14-24(20-39)21-40)44-35(26)33-18-31-37(46-33)38-32(43(31)28-12-8-7-9-13-28)19-34(47-38)36-27(11-6-4-2)17-30(45-36)15-25(22-41)23-42/h7-9,12-19H,3-6,10-11H2,1-2H3
InChIKeyPXDQGRNPMGRPMJ-UHFFFAOYSA-N
MW683.95 g/mol
LogP11.91
Rot. Bonds11

About 2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 87060368) has the molecular formula C38H29N5S4 and a molecular weight of 683.95 g/mol. Its IUPAC name is 2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID87060368
Molecular FormulaC38H29N5S4
Molecular Weight683.95 g/mol
Exact Mass683.13
IUPAC Name2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCCCCc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)c1sc(-c3sc(C=C(C#N)C#N)cc3CCCC)cc1n2-c1ccccc1
InChIInChI=1S/C38H29N5S4/c1-3-5-10-26-16-29(14-24(20-39)21-40)44-35(26)33-18-31-37(46-33)38-32(43(31)28-12-8-7-9-13-28)19-34(47-38)36-27(11-6-4-2)17-30(45-36)15-25(22-41)23-42/h7-9,12-19H,3-6,10-11H2,1-2H3
InChIKeyPXDQGRNPMGRPMJ-UHFFFAOYSA-N
XLogP11.91
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.95
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 87060368) is 2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile is CCCCc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)c1sc(-c3sc(C=C(C#N)C#N)cc3CCCC)cc1n2-c1ccccc1.
What is the InChIKey of 2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is PXDQGRNPMGRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N5S4/c1-3-5-10-26-16-29(14-24(20-39)21-40)44-35(26)33-18-31-37(46-33)38-32(43(31)28-12-8-7-9-13-28)19-34(47-38)36-27(11-6-4-2)17-30(45-36)15-25(22-41)23-42/h7-9,12-19H,3-6,10-11H2,1-2H3.
What are the key properties of 2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 683.95 g/mol, XLogP of 11.91, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-[10-[3-butyl-5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 87060368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).