4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C50H56BrN3O4S2 — CID 135027077

IUPAC4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C50H56BrN3O4S2/c1-7-11-13-33(9-3)31-52-47(45-46(50(52)56)48(43-29-30-44(51)60-43)53(49(45)55)32-34(10-4)14-12-8-2)42-28-27-41(59-42)35-15-17-36(18-16-35)54(37-19-23-39(57-5)24-20-37)38-21-25-40(58-6)26-22-38/h15-30,33-34H,7-14,31-32H2,1-6H3
InChIKeyWCDNHGJYHPUSNG-UHFFFAOYSA-N
MW907.05 g/mol
LogP13.97
Rot. Bonds20

About 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 135027077) has the molecular formula C50H56BrN3O4S2 and a molecular weight of 907.05 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID135027077
Molecular FormulaC50H56BrN3O4S2
Molecular Weight907.05 g/mol
Exact Mass905.29
IUPAC Name4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C50H56BrN3O4S2/c1-7-11-13-33(9-3)31-52-47(45-46(50(52)56)48(43-29-30-44(51)60-43)53(49(45)55)32-34(10-4)14-12-8-2)42-28-27-41(59-42)35-15-17-36(18-16-35)54(37-19-23-39(57-5)24-20-37)38-21-25-40(58-6)26-22-38/h15-30,33-34H,7-14,31-32H2,1-6H3
InChIKeyWCDNHGJYHPUSNG-UHFFFAOYSA-N
XLogP13.97
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.05
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 135027077) is 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(Br)s1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is WCDNHGJYHPUSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56BrN3O4S2/c1-7-11-13-33(9-3)31-52-47(45-46(50(52)56)48(43-29-30-44(51)60-43)53(49(45)55)32-34(10-4)14-12-8-2)42-28-27-41(59-42)35-15-17-36(18-16-35)54(37-19-23-39(57-5)24-20-37)38-21-25-40(58-6)26-22-38/h15-30,33-34H,7-14,31-32H2,1-6H3.
What are the key properties of 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 907.05 g/mol, XLogP of 13.97, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 135027077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).