2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate

C51H44N4O6S — CID 20685059

IUPAC2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate
SMILES[C-]#[N+]C([N+]#[C-])=c1ccc(=C(C#N)c2ccc(N(C)CCOC(=O)CCC(C)(c3ccc(OC)cc3)c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C51H44N4O6S/c1-36-7-27-46(28-8-36)62(57,58)47-29-25-45(26-30-47)61-44-23-17-41(18-24-44)51(2,40-15-21-43(59-6)22-16-40)32-31-49(56)60-34-33-55(5)42-19-13-38(14-20-42)48(35-52)37-9-11-39(12-10-37)50(53-3)54-4/h7-30H,31-34H2,1-2,5-6H3
InChIKeyKGBFYZZJYAEGDV-UHFFFAOYSA-N
MW841.00 g/mol
LogP9.02
Rot. Bonds15

About 2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate

2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate (PubChem CID 20685059) has the molecular formula C51H44N4O6S and a molecular weight of 841.00 g/mol. Its IUPAC name is 2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate.

Molecular Properties

Compound Name2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate
PubChem CID20685059
Molecular FormulaC51H44N4O6S
Molecular Weight841.00 g/mol
Exact Mass840.30
IUPAC Name2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate
SMILES[C-]#[N+]C([N+]#[C-])=c1ccc(=C(C#N)c2ccc(N(C)CCOC(=O)CCC(C)(c3ccc(OC)cc3)c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C51H44N4O6S/c1-36-7-27-46(28-8-36)62(57,58)47-29-25-45(26-30-47)61-44-23-17-41(18-24-44)51(2,40-15-21-43(59-6)22-16-40)32-31-49(56)60-34-33-55(5)42-19-13-38(14-20-42)48(35-52)37-9-11-39(12-10-37)50(53-3)54-4/h7-30H,31-34H2,1-2,5-6H3
InChIKeyKGBFYZZJYAEGDV-UHFFFAOYSA-N
XLogP9.02
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.00
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?
The IUPAC name of 2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate (CID 20685059) is 2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate.
What is the SMILES notation for 2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?
The canonical SMILES for 2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate is [C-]#[N+]C([N+]#[C-])=c1ccc(=C(C#N)c2ccc(N(C)CCOC(=O)CCC(C)(c3ccc(OC)cc3)c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?
The InChIKey is KGBFYZZJYAEGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N4O6S/c1-36-7-27-46(28-8-36)62(57,58)47-29-25-45(26-30-47)61-44-23-17-41(18-24-44)51(2,40-15-21-43(59-6)22-16-40)32-31-49(56)60-34-33-55(5)42-19-13-38(14-20-42)48(35-52)37-9-11-39(12-10-37)50(53-3)54-4/h7-30H,31-34H2,1-2,5-6H3.
What are the key properties of 2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate?
2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate has a molecular weight of 841.00 g/mol, XLogP of 9.02, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyano-[4-(diisocyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-N-methylanilino]ethyl 4-(4-methoxyphenyl)-4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pentanoate is sourced from PubChem (CID 20685059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).