(Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid

C62H50N4O4S2 — CID 88864600

About (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid (PubChem CID 88864600) has the molecular formula C62H50N4O4S2 and a molecular weight of 979.24 g/mol. Its IUPAC name is (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 88864600
• Molecular Formula: C62H50N4O4S2
• Molecular Weight: 979.24 g/mol
• Exact Mass: 978.33
• IUPAC Name: (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid
• SMILES: CCN(CC)c1ccc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)cc4)cc3)c3ccc(/C=C/c4ccc(C5CC=C(/C=C(/C#N)C(=O)O)S5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C62H50N4O4S2/c1-3-65(4-2)53-27-15-45(16-28-53)9-10-48-21-33-56(34-22-48)66(54-29-17-46(18-30-54)7-5-43-11-23-49(24-12-43)59-37-35-57(71-59)39-51(41-63)61(67)68)55-31-19-47(20-32-55)8-6-44-13-25-50(26-14-44)60-38-36-58(72-60)40-52(42-64)62(69)70/h5-37,39-40,60H,3-4,38H2,1-2H3,(H,67,68)(H,69,70)/b7-5+,8-6+,10-9+,51-39+,52-40-
• InChIKey: BQLVUJRCMLMMTB-TYYHKAAOSA-N
• XLogP: 15.83
• TPSA: 128.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.24
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid (CID 88864600) is (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid is CCN(CC)c1ccc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)cc4)cc3)c3ccc(/C=C/c4ccc(C5CC=C(/C=C(/C#N)C(=O)O)S5)cc4)cc3)cc2)cc1.

What is the InChIKey of (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is BQLVUJRCMLMMTB-TYYHKAAOSA-N. The full InChI is InChI=1S/C62H50N4O4S2/c1-3-65(4-2)53-27-15-45(16-28-53)9-10-48-21-33-56(34-22-48)66(54-29-17-46(18-30-54)7-5-43-11-23-49(24-12-43)59-37-35-57(71-59)39-51(41-63)61(67)68)55-31-19-47(20-32-55)8-6-44-13-25-50(26-14-44)60-38-36-58(72-60)40-52(42-64)62(69)70/h5-37,39-40,60H,3-4,38H2,1-2H3,(H,67,68)(H,69,70)/b7-5+,8-6+,10-9+,51-39+,52-40-.

What are the key properties of (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid?

(Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 979.24 g/mol, XLogP of 15.83, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-[4-[(E)-2-[4-[4-[(E)-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethenyl]-N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2,3-dihydrothiophen-5-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 88864600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).