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

C59H63N3O5S2 — CID 135027079

IUPAC2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]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(C#Cc2ccc(OC)cc2)s1
InChIInChI=1S/C59H63N3O5S2/c1-8-12-14-40(10-3)38-60-56(52-35-34-50(68-52)33-18-42-16-27-47(65-5)28-17-42)54-55(59(60)64)57(61(58(54)63)39-41(11-4)15-13-9-2)53-37-36-51(69-53)43-19-21-44(22-20-43)62(45-23-29-48(66-6)30-24-45)46-25-31-49(67-7)32-26-46/h16-17,19-32,34-37,40-41H,8-15,38-39H2,1-7H3
InChIKeySJPARCILVZSTLH-UHFFFAOYSA-N
MW958.30 g/mol
LogP14.61
Rot. Bonds21

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

2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 135027079) has the molecular formula C59H63N3O5S2 and a molecular weight of 958.30 g/mol. Its IUPAC name is 2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID135027079
Molecular FormulaC59H63N3O5S2
Molecular Weight958.30 g/mol
Exact Mass957.42
IUPAC Name2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]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(C#Cc2ccc(OC)cc2)s1
InChIInChI=1S/C59H63N3O5S2/c1-8-12-14-40(10-3)38-60-56(52-35-34-50(68-52)33-18-42-16-27-47(65-5)28-17-42)54-55(59(60)64)57(61(58(54)63)39-41(11-4)15-13-9-2)53-37-36-51(69-53)43-19-21-44(22-20-43)62(45-23-29-48(66-6)30-24-45)46-25-31-49(67-7)32-26-46/h16-17,19-32,34-37,40-41H,8-15,38-39H2,1-7H3
InChIKeySJPARCILVZSTLH-UHFFFAOYSA-N
XLogP14.61
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.30
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 135027079) is 2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]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(C#Cc2ccc(OC)cc2)s1.
What is the InChIKey of 2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is SJPARCILVZSTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63N3O5S2/c1-8-12-14-40(10-3)38-60-56(52-35-34-50(68-52)33-18-42-16-27-47(65-5)28-17-42)54-55(59(60)64)57(61(58(54)63)39-41(11-4)15-13-9-2)53-37-36-51(69-53)43-19-21-44(22-20-43)62(45-23-29-48(66-6)30-24-45)46-25-31-49(67-7)32-26-46/h16-17,19-32,34-37,40-41H,8-15,38-39H2,1-7H3.
What are the key properties of 2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 958.30 g/mol, XLogP of 14.61, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 135027079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).