2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile

C34H22N4O2S5 — CID 167051017

IUPAC2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(C=C(C#N)C#N)cc4OC)sc3c1C21CCCCC1
InChIInChI=1S/C34H22N4O2S5/c1-39-23-10-20(8-18(14-35)15-36)41-30(23)25-12-22-29(43-25)33-28(34(22)6-4-3-5-7-34)32-27(45-33)13-26(44-32)31-24(40-2)11-21(42-31)9-19(16-37)17-38/h8-13H,3-7H2,1-2H3
InChIKeyUTGSDNJYMBNWDD-UHFFFAOYSA-N
MW678.91 g/mol
LogP10.59
Rot. Bonds6

About 2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile

2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile (PubChem CID 167051017) has the molecular formula C34H22N4O2S5 and a molecular weight of 678.91 g/mol. Its IUPAC name is 2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
PubChem CID167051017
Molecular FormulaC34H22N4O2S5
Molecular Weight678.91 g/mol
Exact Mass678.03
IUPAC Name2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(C=C(C#N)C#N)cc4OC)sc3c1C21CCCCC1
InChIInChI=1S/C34H22N4O2S5/c1-39-23-10-20(8-18(14-35)15-36)41-30(23)25-12-22-29(43-25)33-28(34(22)6-4-3-5-7-34)32-27(45-33)13-26(44-32)31-24(40-2)11-21(42-31)9-19(16-37)17-38/h8-13H,3-7H2,1-2H3
InChIKeyUTGSDNJYMBNWDD-UHFFFAOYSA-N
XLogP10.59
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.91
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile (CID 167051017) is 2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile is COc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(C=C(C#N)C#N)cc4OC)sc3c1C21CCCCC1.
What is the InChIKey of 2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is UTGSDNJYMBNWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4O2S5/c1-39-23-10-20(8-18(14-35)15-36)41-30(23)25-12-22-29(43-25)33-28(34(22)6-4-3-5-7-34)32-27(45-33)13-26(44-32)31-24(40-2)11-21(42-31)9-19(16-37)17-38/h8-13H,3-7H2,1-2H3.
What are the key properties of 2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 678.91 g/mol, XLogP of 10.59, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 167051017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).