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

C65H63N7O5S2 — CID 135026997

IUPAC2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile
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(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(OC)cc2)s1
InChIInChI=1S/C65H63N7O5S2/c1-8-12-14-42(10-3)40-70-62(56-34-32-54(78-56)44-16-20-48(21-17-44)72(49-22-28-52(76-6)29-23-49)50-24-30-53(77-7)31-25-50)60-61(65(70)74)63(71(64(60)73)41-43(11-4)15-13-9-2)57-35-33-55(79-57)59(47(38-68)39-69)58(46(36-66)37-67)45-18-26-51(75-5)27-19-45/h16-35,42-43H,8-15,40-41H2,1-7H3
InChIKeyYQYPCRAXCHZYDV-UHFFFAOYSA-N
MW1086.40 g/mol
LogP15.51
Rot. Bonds24

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

2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile (PubChem CID 135026997) has the molecular formula C65H63N7O5S2 and a molecular weight of 1086.40 g/mol. Its IUPAC name is 2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile.

Molecular Properties

Compound Name2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile
PubChem CID135026997
Molecular FormulaC65H63N7O5S2
Molecular Weight1086.40 g/mol
Exact Mass1085.43
IUPAC Name2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile
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(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(OC)cc2)s1
InChIInChI=1S/C65H63N7O5S2/c1-8-12-14-42(10-3)40-70-62(56-34-32-54(78-56)44-16-20-48(21-17-44)72(49-22-28-52(76-6)29-23-49)50-24-30-53(77-7)31-25-50)60-61(65(70)74)63(71(64(60)73)41-43(11-4)15-13-9-2)57-35-33-55(79-57)59(47(38-68)39-69)58(46(36-66)37-67)45-18-26-51(75-5)27-19-45/h16-35,42-43H,8-15,40-41H2,1-7H3
InChIKeyYQYPCRAXCHZYDV-UHFFFAOYSA-N
XLogP15.51
TPSA166.71 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.40
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The IUPAC name of 2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile (CID 135026997) is 2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile.
What is the SMILES notation for 2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The canonical SMILES for 2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile 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(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(OC)cc2)s1.
What is the InChIKey of 2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The InChIKey is YQYPCRAXCHZYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H63N7O5S2/c1-8-12-14-42(10-3)40-70-62(56-34-32-54(78-56)44-16-20-48(21-17-44)72(49-22-28-52(76-6)29-23-49)50-24-30-53(77-7)31-25-50)60-61(65(70)74)63(71(64(60)73)41-43(11-4)15-13-9-2)57-35-33-55(79-57)59(47(38-68)39-69)58(46(36-66)37-67)45-18-26-51(75-5)27-19-45/h16-35,42-43H,8-15,40-41H2,1-7H3.
What are the key properties of 2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile?
2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile has a molecular weight of 1086.40 g/mol, XLogP of 15.51, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,5-bis(2-ethylhexyl)-1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3-(4-methoxyphenyl)buta-1,3-diene-1,1,4,4-tetracarbonitrile is sourced from PubChem (CID 135026997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).