1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile

C44H24N2O2S9 — CID 161293768

IUPAC1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cccs3)s2)s1.O=C1CC(c2ccc(-c3ccc(-c4cccs4)s3)s2)=C2C(=O)NC(c3ccc(-c4ccc(-c5cccs5)s4)s3)=C12
InChIInChI=1S/C31H17NO2S6.C13H7NS3/c33-17-15-16(18-5-6-23(37-18)24-9-7-21(38-24)19-3-1-13-35-19)28-29(17)30(32-31(28)34)27-12-11-26(40-27)25-10-8-22(39-25)20-4-2-14-36-20;14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-14H,15H2,(H,32,34);1-7H
InChIKeyVGRXHEVVGNBMQG-UHFFFAOYSA-N
MW901.29 g/mol
LogP15.07
Rot. Bonds8

About 1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile

1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile (PubChem CID 161293768) has the molecular formula C44H24N2O2S9 and a molecular weight of 901.29 g/mol. Its IUPAC name is 1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile
PubChem CID161293768
Molecular FormulaC44H24N2O2S9
Molecular Weight901.29 g/mol
Exact Mass899.93
IUPAC Name1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cccs3)s2)s1.O=C1CC(c2ccc(-c3ccc(-c4cccs4)s3)s2)=C2C(=O)NC(c3ccc(-c4ccc(-c5cccs5)s4)s3)=C12
InChIInChI=1S/C31H17NO2S6.C13H7NS3/c33-17-15-16(18-5-6-23(37-18)24-9-7-21(38-24)19-3-1-13-35-19)28-29(17)30(32-31(28)34)27-12-11-26(40-27)25-10-8-22(39-25)20-4-2-14-36-20;14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-14H,15H2,(H,32,34);1-7H
InChIKeyVGRXHEVVGNBMQG-UHFFFAOYSA-N
XLogP15.07
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.29
LogP ≤ 515.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile?
The IUPAC name of 1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile (CID 161293768) is 1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile?
The canonical SMILES for 1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile is N#Cc1ccc(-c2ccc(-c3cccs3)s2)s1.O=C1CC(c2ccc(-c3ccc(-c4cccs4)s3)s2)=C2C(=O)NC(c3ccc(-c4ccc(-c5cccs5)s4)s3)=C12.
What is the InChIKey of 1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile?
The InChIKey is VGRXHEVVGNBMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17NO2S6.C13H7NS3/c33-17-15-16(18-5-6-23(37-18)24-9-7-21(38-24)19-3-1-13-35-19)28-29(17)30(32-31(28)34)27-12-11-26(40-27)25-10-8-22(39-25)20-4-2-14-36-20;14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-14H,15H2,(H,32,34);1-7H.
What are the key properties of 1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile?
1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile has a molecular weight of 901.29 g/mol, XLogP of 15.07, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 161293768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).