2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile

C32H18N4OS5 — CID 164765188

IUPAC2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2cc3c(s2)-c2sc4cc(-c5ccc(C=C(C#N)C#N)s5)sc4c2OC32CCCCC2)s1
InChIInChI=1S/C32H18N4OS5/c33-14-18(15-34)10-20-4-6-23(38-20)25-12-22-29(40-25)31-28(37-32(22)8-2-1-3-9-32)30-27(42-31)13-26(41-30)24-7-5-21(39-24)11-19(16-35)17-36/h4-7,10-13H,1-3,8-9H2
InChIKeyLPGDSECIVDYAFU-UHFFFAOYSA-N
MW634.86 g/mol
LogP10.56
Rot. Bonds4

About 2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 164765188) has the molecular formula C32H18N4OS5 and a molecular weight of 634.86 g/mol. Its IUPAC name is 2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID164765188
Molecular FormulaC32H18N4OS5
Molecular Weight634.86 g/mol
Exact Mass634.01
IUPAC Name2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2cc3c(s2)-c2sc4cc(-c5ccc(C=C(C#N)C#N)s5)sc4c2OC32CCCCC2)s1
InChIInChI=1S/C32H18N4OS5/c33-14-18(15-34)10-20-4-6-23(38-20)25-12-22-29(40-25)31-28(37-32(22)8-2-1-3-9-32)30-27(42-31)13-26(41-30)24-7-5-21(39-24)11-19(16-35)17-36/h4-7,10-13H,1-3,8-9H2
InChIKeyLPGDSECIVDYAFU-UHFFFAOYSA-N
XLogP10.56
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 164765188) is 2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2cc3c(s2)-c2sc4cc(-c5ccc(C=C(C#N)C#N)s5)sc4c2OC32CCCCC2)s1.
What is the InChIKey of 2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is LPGDSECIVDYAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4OS5/c33-14-18(15-34)10-20-4-6-23(38-20)25-12-22-29(40-25)31-28(37-32(22)8-2-1-3-9-32)30-27(42-31)13-26(41-30)24-7-5-21(39-24)11-19(16-35)17-36/h4-7,10-13H,1-3,8-9H2.
What are the key properties of 2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 634.86 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 164765188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).