1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)

C64H32N14O2S4 — CID 139190492

IUPAC1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)
SMILESCOc1cccc(OC)c1.N#CC(C#N)=C(C#N)c1ccc(-c2ccc(-c3ccc(C(C#N)=C(C#N)C#N)s3)n2-c2ccccc2)s1.N#CC(C#N)=C(C#N)c1ccc(-c2ccc(-c3ccc(C(C#N)=C(C#N)C#N)s3)n2-c2ccccc2)s1
InChIInChI=1S/2C28H11N7S2.C8H10O2/c2*29-12-18(13-30)21(16-33)25-8-10-27(36-25)23-6-7-24(35(23)20-4-2-1-3-5-20)28-11-9-26(37-28)22(17-34)19(14-31)15-32;1-9-7-4-3-5-8(6-7)10-2/h2*1-11H;3-6H,1-2H3
InChIKeyQWPDXQRUBOUQSL-UHFFFAOYSA-N
MW1157.32 g/mol
LogP14.87
Rot. Bonds12

About 1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)

1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile) (PubChem CID 139190492) has the molecular formula C64H32N14O2S4 and a molecular weight of 1157.32 g/mol. Its IUPAC name is 1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile).

Molecular Properties

Compound Name1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)
PubChem CID139190492
Molecular FormulaC64H32N14O2S4
Molecular Weight1157.32 g/mol
Exact Mass1156.17
IUPAC Name1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)
SMILESCOc1cccc(OC)c1.N#CC(C#N)=C(C#N)c1ccc(-c2ccc(-c3ccc(C(C#N)=C(C#N)C#N)s3)n2-c2ccccc2)s1.N#CC(C#N)=C(C#N)c1ccc(-c2ccc(-c3ccc(C(C#N)=C(C#N)C#N)s3)n2-c2ccccc2)s1
InChIInChI=1S/2C28H11N7S2.C8H10O2/c2*29-12-18(13-30)21(16-33)25-8-10-27(36-25)23-6-7-24(35(23)20-4-2-1-3-5-20)28-11-9-26(37-28)22(17-34)19(14-31)15-32;1-9-7-4-3-5-8(6-7)10-2/h2*1-11H;3-6H,1-2H3
InChIKeyQWPDXQRUBOUQSL-UHFFFAOYSA-N
XLogP14.87
TPSA313.80 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.32
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)
CID 139190493
2-[1-(3,5-Dimethoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile
CID 101379583
(Z)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(Z)-2-cyanoprop-1-enyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-methylprop-2-enenitrile
CID 144684330
2-[[5-[5-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 12040405
1-[4-[4-[2,5-Bis(5-methylthiophen-2-yl)pyrrol-1-yl]phenoxy]phenyl]-2,5-bis(5-methylthiophen-2-yl)pyrrole
CID 12063000
1-(4-Hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
CID 100945115
1-(4-Hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole
CID 100945116
1-(4-Hexoxyphenyl)-2-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
CID 100945117
1-(4-Hexoxyphenyl)-2-[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylpyrrole
CID 100945118
1-(4-Hexoxyphenyl)-2,5-bis[5-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrole
CID 100945119

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)?
The IUPAC name of 1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile) (CID 139190492) is 1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile).
What is the SMILES notation for 1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)?
The canonical SMILES for 1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile) is COc1cccc(OC)c1.N#CC(C#N)=C(C#N)c1ccc(-c2ccc(-c3ccc(C(C#N)=C(C#N)C#N)s3)n2-c2ccccc2)s1.N#CC(C#N)=C(C#N)c1ccc(-c2ccc(-c3ccc(C(C#N)=C(C#N)C#N)s3)n2-c2ccccc2)s1.
What is the InChIKey of 1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)?
The InChIKey is QWPDXQRUBOUQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H11N7S2.C8H10O2/c2*29-12-18(13-30)21(16-33)25-8-10-27(36-25)23-6-7-24(35(23)20-4-2-1-3-5-20)28-11-9-26(37-28)22(17-34)19(14-31)15-32;1-9-7-4-3-5-8(6-7)10-2/h2*1-11H;3-6H,1-2H3.
What are the key properties of 1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile)?
1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile) has a molecular weight of 1157.32 g/mol, XLogP of 14.87, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxybenzene;bis(2-[5-[1-phenyl-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile) is sourced from PubChem (CID 139190492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).