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

C56H40N6O4S2 — CID 132543251

IUPAC2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)s4)s3)cc2)cc1
InChIInChI=1S/C56H40N6O4S2/c1-63-47-21-13-43(14-22-47)61(44-15-23-48(64-2)24-16-44)41-9-5-37(6-10-41)51-29-31-53(67-51)55(39(33-57)34-58)56(40(35-59)36-60)54-32-30-52(68-54)38-7-11-42(12-8-38)62(45-17-25-49(65-3)26-18-45)46-19-27-50(66-4)28-20-46/h5-32H,1-4H3
InChIKeyATGKWSNMEXEWMN-UHFFFAOYSA-N
MW925.11 g/mol
LogP14.42
Rot. Bonds15

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

2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (PubChem CID 132543251) has the molecular formula C56H40N6O4S2 and a molecular weight of 925.11 g/mol. Its IUPAC name is 2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.

Molecular Properties

Compound Name2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
PubChem CID132543251
Molecular FormulaC56H40N6O4S2
Molecular Weight925.11 g/mol
Exact Mass924.26
IUPAC Name2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)s4)s3)cc2)cc1
InChIInChI=1S/C56H40N6O4S2/c1-63-47-21-13-43(14-22-47)61(44-15-23-48(64-2)24-16-44)41-9-5-37(6-10-41)51-29-31-53(67-51)55(39(33-57)34-58)56(40(35-59)36-60)54-32-30-52(68-54)38-7-11-42(12-8-38)62(45-17-25-49(65-3)26-18-45)46-19-27-50(66-4)28-20-46/h5-32H,1-4H3
InChIKeyATGKWSNMEXEWMN-UHFFFAOYSA-N
XLogP14.42
TPSA138.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.11
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The IUPAC name of 2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (CID 132543251) is 2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.
What is the SMILES notation for 2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The canonical SMILES for 2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C(=C(C#N)C#N)C(=C(C#N)C#N)c4ccc(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)s4)s3)cc2)cc1.
What is the InChIKey of 2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The InChIKey is ATGKWSNMEXEWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N6O4S2/c1-63-47-21-13-43(14-22-47)61(44-15-23-48(64-2)24-16-44)41-9-5-37(6-10-41)51-29-31-53(67-51)55(39(33-57)34-58)56(40(35-59)36-60)54-32-30-52(68-54)38-7-11-42(12-8-38)62(45-17-25-49(65-3)26-18-45)46-19-27-50(66-4)28-20-46/h5-32H,1-4H3.
What are the key properties of 2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile has a molecular weight of 925.11 g/mol, XLogP of 14.42, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is sourced from PubChem (CID 132543251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).