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

C52H57N3O4S2 — CID 122206019

IUPAC2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(C#Cc4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C52H57N3O4S2/c1-7-11-14-36(9-3)34-53-49(45-16-13-33-60-45)47-48(52(53)57)50(54(51(47)56)35-37(10-4)15-12-8-2)46-32-31-44(61-46)30-19-38-17-20-39(21-18-38)55(40-22-26-42(58-5)27-23-40)41-24-28-43(59-6)29-25-41/h13,16-18,20-29,31-33,36-37H,7-12,14-15,34-35H2,1-6H3
InChIKeyGVOLGIVJGYIPTN-UHFFFAOYSA-N
MW852.18 g/mol
LogP12.94
Rot. Bonds19

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

2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 122206019) has the molecular formula C52H57N3O4S2 and a molecular weight of 852.18 g/mol. Its IUPAC name is 2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID122206019
Molecular FormulaC52H57N3O4S2
Molecular Weight852.18 g/mol
Exact Mass851.38
IUPAC Name2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(C#Cc4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C52H57N3O4S2/c1-7-11-14-36(9-3)34-53-49(45-16-13-33-60-45)47-48(52(53)57)50(54(51(47)56)35-37(10-4)15-12-8-2)46-32-31-44(61-46)30-19-38-17-20-39(21-18-38)55(40-22-26-42(58-5)27-23-40)41-24-28-43(59-6)29-25-41/h13,16-18,20-29,31-33,36-37H,7-12,14-15,34-35H2,1-6H3
InChIKeyGVOLGIVJGYIPTN-UHFFFAOYSA-N
XLogP12.94
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.18
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 122206019) is 2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(C#Cc4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is GVOLGIVJGYIPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57N3O4S2/c1-7-11-14-36(9-3)34-53-49(45-16-13-33-60-45)47-48(52(53)57)50(54(51(47)56)35-37(10-4)15-12-8-2)46-32-31-44(61-46)30-19-38-17-20-39(21-18-38)55(40-22-26-42(58-5)27-23-40)41-24-28-43(59-6)29-25-41/h13,16-18,20-29,31-33,36-37H,7-12,14-15,34-35H2,1-6H3.
What are the key properties of 2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 852.18 g/mol, XLogP of 12.94, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-ethylhexyl)-4-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 122206019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).