2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

C58H57N7O4S2 — CID 122206022

IUPAC2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C58H57N7O4S2/c1-7-11-14-38(9-3)36-63-55(49-16-13-31-70-49)53-54(58(63)67)56(64(57(53)66)37-39(10-4)15-12-8-2)50-30-29-48(71-50)52(42(34-61)35-62)51(41(32-59)33-60)40-17-19-43(20-18-40)65(44-21-25-46(68-5)26-22-44)45-23-27-47(69-6)28-24-45/h13,16-31,38-39H,7-12,14-15,36-37H2,1-6H3
InChIKeyXUWPUIUTQVKVAW-UHFFFAOYSA-N
MW980.27 g/mol
LogP13.84
Rot. Bonds22

About 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (PubChem CID 122206022) has the molecular formula C58H57N7O4S2 and a molecular weight of 980.27 g/mol. Its IUPAC name is 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.

Molecular Properties

Compound Name2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
PubChem CID122206022
Molecular FormulaC58H57N7O4S2
Molecular Weight980.27 g/mol
Exact Mass979.39
IUPAC Name2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C58H57N7O4S2/c1-7-11-14-38(9-3)36-63-55(49-16-13-31-70-49)53-54(58(63)67)56(64(57(53)66)37-39(10-4)15-12-8-2)50-30-29-48(71-50)52(42(34-61)35-62)51(41(32-59)33-60)40-17-19-43(20-18-40)65(44-21-25-46(68-5)26-22-44)45-23-27-47(69-6)28-24-45/h13,16-31,38-39H,7-12,14-15,36-37H2,1-6H3
InChIKeyXUWPUIUTQVKVAW-UHFFFAOYSA-N
XLogP13.84
TPSA157.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.27
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The IUPAC name of 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (CID 122206022) is 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.
What is the SMILES notation for 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The canonical SMILES for 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is CCCCC(CC)CN1C(=O)C2=C(c3ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The InChIKey is XUWPUIUTQVKVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N7O4S2/c1-7-11-14-38(9-3)36-63-55(49-16-13-31-70-49)53-54(58(63)67)56(64(57(53)66)37-39(10-4)15-12-8-2)50-30-29-48(71-50)52(42(34-61)35-62)51(41(32-59)33-60)40-17-19-43(20-18-40)65(44-21-25-46(68-5)26-22-44)45-23-27-47(69-6)28-24-45/h13,16-31,38-39H,7-12,14-15,36-37H2,1-6H3.
What are the key properties of 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile has a molecular weight of 980.27 g/mol, XLogP of 13.84, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is sourced from PubChem (CID 122206022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).