[4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate

C52H43N3O6S4 — CID 89412439

IUPAC[4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate
SMILESCCCCC(CC)CN1C(=O)C(C#N)=C(C)/C(=C/c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(N(c7ccc(OC=O)cc7)c7ccc(OC=O)cc7)cc6)s5)s4)s3)s2)C1=O
InChIInChI=1S/C52H43N3O6S4/c1-4-6-7-34(5-2)30-54-51(58)42(33(3)43(29-53)52(54)59)28-41-20-21-45(62-41)46-24-25-49(64-46)50-27-26-48(65-50)47-23-22-44(63-47)35-8-10-36(11-9-35)55(37-12-16-39(17-13-37)60-31-56)38-14-18-40(19-15-38)61-32-57/h8-28,31-32,34H,4-7,30H2,1-3H3/b42-28-
InChIKeyPJIPCIKLABSRQM-RKMIRMFUSA-N
MW934.20 g/mol
LogP13.95
Rot. Bonds18

About [4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate

[4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate (PubChem CID 89412439) has the molecular formula C52H43N3O6S4 and a molecular weight of 934.20 g/mol. Its IUPAC name is [4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate.

Molecular Properties

Compound Name[4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate
PubChem CID89412439
Molecular FormulaC52H43N3O6S4
Molecular Weight934.20 g/mol
Exact Mass933.20
IUPAC Name[4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate
SMILESCCCCC(CC)CN1C(=O)C(C#N)=C(C)/C(=C/c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(N(c7ccc(OC=O)cc7)c7ccc(OC=O)cc7)cc6)s5)s4)s3)s2)C1=O
InChIInChI=1S/C52H43N3O6S4/c1-4-6-7-34(5-2)30-54-51(58)42(33(3)43(29-53)52(54)59)28-41-20-21-45(62-41)46-24-25-49(64-46)50-27-26-48(65-50)47-23-22-44(63-47)35-8-10-36(11-9-35)55(37-12-16-39(17-13-37)60-31-56)38-14-18-40(19-15-38)61-32-57/h8-28,31-32,34H,4-7,30H2,1-3H3/b42-28-
InChIKeyPJIPCIKLABSRQM-RKMIRMFUSA-N
XLogP13.95
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.20
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate?
The IUPAC name of [4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate (CID 89412439) is [4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate.
What is the SMILES notation for [4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate?
The canonical SMILES for [4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate is CCCCC(CC)CN1C(=O)C(C#N)=C(C)/C(=C/c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(N(c7ccc(OC=O)cc7)c7ccc(OC=O)cc7)cc6)s5)s4)s3)s2)C1=O.
What is the InChIKey of [4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate?
The InChIKey is PJIPCIKLABSRQM-RKMIRMFUSA-N. The full InChI is InChI=1S/C52H43N3O6S4/c1-4-6-7-34(5-2)30-54-51(58)42(33(3)43(29-53)52(54)59)28-41-20-21-45(62-41)46-24-25-49(64-46)50-27-26-48(65-50)47-23-22-44(63-47)35-8-10-36(11-9-35)55(37-12-16-39(17-13-37)60-31-56)38-14-18-40(19-15-38)61-32-57/h8-28,31-32,34H,4-7,30H2,1-3H3/b42-28-.
What are the key properties of [4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate?
[4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate has a molecular weight of 934.20 g/mol, XLogP of 13.95, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-[5-[5-[5-[(Z)-[5-cyano-1-(2-ethylhexyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-N-(4-formyloxyphenyl)anilino]phenyl] formate is sourced from PubChem (CID 89412439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).