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-(benzenesulfonyl)phenoxy]phenyl]pentanoate

C61H49N3O10S2 — CID 58703869

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-(benzenesulfonyl)phenoxy]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-(benzenesulfonyl)phenoxy]phenyl]pentanoate (PubChem CID 58703869) has the molecular formula C61H49N3O10S2 and a molecular weight of 1048.21 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-(benzenesulfonyl)phenoxy]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-(benzenesulfonyl)phenoxy]phenyl]pentanoate
• PubChem CID: 58703869
• Molecular Formula: C61H49N3O10S2
• Molecular Weight: 1048.21 g/mol
• Exact Mass: 1047.29
• 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-(benzenesulfonyl)phenoxy]phenyl]pentanoate
• SMILES: [C-]#[N+]C(C=C1C=CN(CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)C=C1)=c1ccc(=C(C#N)C(=O)OC)cc1
• InChI: InChI=1S/C61H49N3O10S2/c1-61(47-18-22-49(23-19-47)73-51-26-30-55(31-27-51)75(67,68)53-10-6-4-7-11-53,48-20-24-50(25-21-48)74-52-28-32-56(33-29-52)76(69,70)54-12-8-5-9-13-54)37-34-59(65)72-41-40-64-38-35-44(36-39-64)42-58(63-2)46-16-14-45(15-17-46)57(43-62)60(66)71-3/h4-33,35-36,38-39,42H,34,37,40-41H2,1,3H3/b57-45-,58-46-
• InChIKey: BPCRWNJGGHPEAR-DFVJLFLNSA-N
• XLogP: 10.41
• TPSA: 170.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.21
LogP ≤ 5	10.41
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-(benzenesulfonyl)phenoxy]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-(benzenesulfonyl)phenoxy]phenyl]pentanoate (CID 58703869) 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-(benzenesulfonyl)phenoxy]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-(benzenesulfonyl)phenoxy]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-(benzenesulfonyl)phenoxy]phenyl]pentanoate is [C-]#[N+]C(C=C1C=CN(CCOC(=O)CCC(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)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-(benzenesulfonyl)phenoxy]phenyl]pentanoate?

The InChIKey is BPCRWNJGGHPEAR-DFVJLFLNSA-N. The full InChI is InChI=1S/C61H49N3O10S2/c1-61(47-18-22-49(23-19-47)73-51-26-30-55(31-27-51)75(67,68)53-10-6-4-7-11-53,48-20-24-50(25-21-48)74-52-28-32-56(33-29-52)76(69,70)54-12-8-5-9-13-54)37-34-59(65)72-41-40-64-38-35-44(36-39-64)42-58(63-2)46-16-14-45(15-17-46)57(43-62)60(66)71-3/h4-33,35-36,38-39,42H,34,37,40-41H2,1,3H3/b57-45-,58-46-.

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-(benzenesulfonyl)phenoxy]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-(benzenesulfonyl)phenoxy]phenyl]pentanoate has a molecular weight of 1048.21 g/mol, XLogP of 10.41, 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-(benzenesulfonyl)phenoxy]phenyl]pentanoate is sourced from PubChem (CID 58703869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).