(Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid

C115H75Cl2N9O12S5 — CID 160582920

About (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid

(Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 160582920) has the molecular formula C115H75Cl2N9O12S5 and a molecular weight of 2006.16 g/mol. Its IUPAC name is (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
• PubChem CID: 160582920
• Molecular Formula: C115H75Cl2N9O12S5
• Molecular Weight: 2006.16 g/mol
• Exact Mass: 2003.35
• IUPAC Name: (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
• SMILES: [C-]#[N+]/C(=C\c1cc(C)c(-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc(/C=C(\C#N)OC=O)s4)cc3)cc2)s1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C(\C#N)OC=O)cc3)cc2)s1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccc(C=C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc3)c3ccc(-c4ccc(/C=C(\C#N)OC=O)s4)cc3)cc2)s1)C(=O)O
• InChI: InChI=1S/C48H29Cl2N3O4S2.C36H25N3O4S2.C31H21N3O4S/c1-52-45(48(55)56)28-43-23-25-47(59-43)35-10-20-40(21-11-35)53(39-18-8-34(9-19-39)46-24-22-42(58-46)27-41(29-51)57-30-54)38-16-2-31(3-17-38)26-44(32-4-12-36(49)13-5-32)33-6-14-37(50)15-7-33;1-23-4-10-27(11-5-23)39(28-12-6-25(7-13-28)34-17-16-31(44-34)19-30(21-37)43-22-40)29-14-8-26(9-15-29)35-24(2)18-32(45-35)20-33(38-3)36(41)42;1-21-3-9-24(10-4-21)34(25-11-5-22(6-12-25)17-27(19-32)38-20-35)26-13-7-23(8-14-26)30-16-15-28(39-30)18-29(33-2)31(36)37/h2-28,30H,(H,55,56);4-20,22H,1-2H3,(H,41,42);3-18,20H,1H3,(H,36,37)/b41-27+,45-28-;30-19+,33-20-;27-17+,29-18-
• InChIKey: RCACDIUOFUWMKS-UIVXYSCASA-N
• XLogP: 31.08
• TPSA: 284.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2006.16
LogP ≤ 5	31.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The IUPAC name of (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 160582920) is (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The canonical SMILES for (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1cc(C)c(-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc(/C=C(\C#N)OC=O)s4)cc3)cc2)s1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C(\C#N)OC=O)cc3)cc2)s1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccc(C=C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc3)c3ccc(-c4ccc(/C=C(\C#N)OC=O)s4)cc3)cc2)s1)C(=O)O.

What is the InChIKey of (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The InChIKey is RCACDIUOFUWMKS-UIVXYSCASA-N. The full InChI is InChI=1S/C48H29Cl2N3O4S2.C36H25N3O4S2.C31H21N3O4S/c1-52-45(48(55)56)28-43-23-25-47(59-43)35-10-20-40(21-11-35)53(39-18-8-34(9-19-39)46-24-22-42(58-46)27-41(29-51)57-30-54)38-16-2-31(3-17-38)26-44(32-4-12-36(49)13-5-32)33-6-14-37(50)15-7-33;1-23-4-10-27(11-5-23)39(28-12-6-25(7-13-28)34-17-16-31(44-34)19-30(21-37)43-22-40)29-14-8-26(9-15-29)35-24(2)18-32(45-35)20-33(38-3)36(41)42;1-21-3-9-24(10-4-21)34(25-11-5-22(6-12-25)17-27(19-32)38-20-35)26-13-7-23(8-14-26)30-16-15-28(39-30)18-29(33-2)31(36)37/h2-28,30H,(H,55,56);4-20,22H,1-2H3,(H,41,42);3-18,20H,1H3,(H,36,37)/b41-27+,45-28-;30-19+,33-20-;27-17+,29-18-.

What are the key properties of (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid?

(Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 2006.16 g/mol, XLogP of 31.08, 32 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 160582920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).