2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate

C63H53N3O10S2 — CID 58703861

About 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate

2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate (PubChem CID 58703861) has the molecular formula C63H53N3O10S2 and a molecular weight of 1076.26 g/mol. Its IUPAC name is 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate
• PubChem CID: 58703861
• Molecular Formula: C63H53N3O10S2
• Molecular Weight: 1076.26 g/mol
• Exact Mass: 1075.32
• IUPAC Name: 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate
• SMILES: [C-]#[N+]C(C=C1C=CN(CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)C=C1)=c1ccc(=C(C#N)C(=O)OC)cc1
• InChI: InChI=1S/C63H53N3O10S2/c1-44-6-26-55(27-7-44)77(69,70)57-30-22-53(23-31-57)75-51-18-14-49(15-19-51)63(3,50-16-20-52(21-17-50)76-54-24-32-58(33-25-54)78(71,72)56-28-8-45(2)9-29-56)37-34-61(67)74-41-40-66-38-35-46(36-39-66)42-60(65-4)48-12-10-47(11-13-48)59(43-64)62(68)73-5/h6-33,35-36,38-39,42H,34,37,40-41H2,1-3,5H3/b59-47-,60-48-
• InChIKey: UDJRHDFDXFEUOT-WUTBFLNRSA-N
• XLogP: 11.03
• TPSA: 170.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.26
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?

The IUPAC name of 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate (CID 58703861) is 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate.

What is the SMILES notation for 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?

The canonical SMILES for 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate is [C-]#[N+]C(C=C1C=CN(CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)C=C1)=c1ccc(=C(C#N)C(=O)OC)cc1.

What is the InChIKey of 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?

The InChIKey is UDJRHDFDXFEUOT-WUTBFLNRSA-N. The full InChI is InChI=1S/C63H53N3O10S2/c1-44-6-26-55(27-7-44)77(69,70)57-30-22-53(23-31-57)75-51-18-14-49(15-19-51)63(3,50-16-20-52(21-17-50)76-54-24-32-58(33-25-54)78(71,72)56-28-8-45(2)9-29-56)37-34-61(67)74-41-40-66-38-35-46(36-39-66)42-60(65-4)48-12-10-47(11-13-48)59(43-64)62(68)73-5/h6-33,35-36,38-39,42H,34,37,40-41H2,1-3,5H3/b59-47-,60-48-.

What are the key properties of 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?

2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate has a molecular weight of 1076.26 g/mol, XLogP of 11.03, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate is sourced from PubChem (CID 58703861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).