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

C86H74N12O6S2 — CID 122206020

IUPAC2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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=C1c1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)s1
InChIInChI=1S/C86H74N12O6S2/c1-9-13-15-55(11-3)53-95-83(75-43-41-73(105-75)79(61(49-91)50-92)77(59(45-87)46-88)57-17-21-63(22-18-57)97(65-25-33-69(101-5)34-26-65)66-27-35-70(102-6)36-28-66)81-82(85(95)99)84(96(86(81)100)54-56(12-4)16-14-10-2)76-44-42-74(106-76)80(62(51-93)52-94)78(60(47-89)48-90)58-19-23-64(24-20-58)98(67-29-37-71(103-7)38-30-67)68-31-39-72(104-8)40-32-68/h17-44,55-56H,9-16,53-54H2,1-8H3
InChIKeyNZAQTTGCLKSAJF-UHFFFAOYSA-N
MW1435.75 g/mol
LogP19.63
Rot. Bonds30

About 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (PubChem CID 122206020) has the molecular formula C86H74N12O6S2 and a molecular weight of 1435.75 g/mol. Its IUPAC name is 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
PubChem CID122206020
Molecular FormulaC86H74N12O6S2
Molecular Weight1435.75 g/mol
Exact Mass1434.53
IUPAC Name2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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=C1c1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)s1
InChIInChI=1S/C86H74N12O6S2/c1-9-13-15-55(11-3)53-95-83(75-43-41-73(105-75)79(61(49-91)50-92)77(59(45-87)46-88)57-17-21-63(22-18-57)97(65-25-33-69(101-5)34-26-65)66-27-35-70(102-6)36-28-66)81-82(85(95)99)84(96(86(81)100)54-56(12-4)16-14-10-2)76-44-42-74(106-76)80(62(51-93)52-94)78(60(47-89)48-90)58-19-23-64(24-20-58)98(67-29-37-71(103-7)38-30-67)68-31-39-72(104-8)40-32-68/h17-44,55-56H,9-16,53-54H2,1-8H3
InChIKeyNZAQTTGCLKSAJF-UHFFFAOYSA-N
XLogP19.63
TPSA274.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.75
LogP ≤ 519.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

Analyze 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile 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 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (CID 122206020) is 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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=C1c1ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)s1.
What is the InChIKey of 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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 NZAQTTGCLKSAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H74N12O6S2/c1-9-13-15-55(11-3)53-95-83(75-43-41-73(105-75)79(61(49-91)50-92)77(59(45-87)46-88)57-17-21-63(22-18-57)97(65-25-33-69(101-5)34-26-65)66-27-35-70(102-6)36-28-66)81-82(85(95)99)84(96(86(81)100)54-56(12-4)16-14-10-2)76-44-42-74(106-76)80(62(51-93)52-94)78(60(47-89)48-90)58-19-23-64(24-20-58)98(67-29-37-71(103-7)38-30-67)68-31-39-72(104-8)40-32-68/h17-44,55-56H,9-16,53-54H2,1-8H3.
What are the key properties of 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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 1435.75 g/mol, XLogP of 19.63, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-4-[5-[1,1,4,4-tetracyano-3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]buta-1,3-dien-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-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 122206020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).