4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid

C26H18N3O4S+ — CID 101028616

IUPAC4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid
SMILESCOc1ccc(C2=C(S(=O)(=O)O)C(c3ccc(C=C(C#N)C#N)cc3)=C2[n+]2ccccc2)cc1
InChIInChI=1S/C26H17N3O4S/c1-33-22-11-9-21(10-12-22)24-25(29-13-3-2-4-14-29)23(26(24)34(30,31)32)20-7-5-18(6-8-20)15-19(16-27)17-28/h2-15H,1H3/p+1
InChIKeyHQXVEPAELXIBRV-UHFFFAOYSA-O
MW468.51 g/mol
LogP4.09
Rot. Bonds6

About 4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid

4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid (PubChem CID 101028616) has the molecular formula C26H18N3O4S+ and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid
PubChem CID101028616
Molecular FormulaC26H18N3O4S+
Molecular Weight468.51 g/mol
Exact Mass468.10
IUPAC Name4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid
SMILESCOc1ccc(C2=C(S(=O)(=O)O)C(c3ccc(C=C(C#N)C#N)cc3)=C2[n+]2ccccc2)cc1
InChIInChI=1S/C26H17N3O4S/c1-33-22-11-9-21(10-12-22)24-25(29-13-3-2-4-14-29)23(26(24)34(30,31)32)20-7-5-18(6-8-20)15-19(16-27)17-28/h2-15H,1H3/p+1
InChIKeyHQXVEPAELXIBRV-UHFFFAOYSA-O
XLogP4.09
TPSA115.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene
CID 161456801
[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
CID 22899744
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enyl]-N,4-dimethylbenzenesulfonamide
CID 10861207
2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide
CID 68944818
(E)-2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide
CID 25052714
(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile
CID 1042620
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
1-[(Z)-2-cyano-2-[4-(sulfamoylamino)phenyl]ethenyl]-4-methoxybenzene
CID 23508390
(Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile
CID 6478045
(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 11816521

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid?
The IUPAC name of 4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid (CID 101028616) is 4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid?
The canonical SMILES for 4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid is COc1ccc(C2=C(S(=O)(=O)O)C(c3ccc(C=C(C#N)C#N)cc3)=C2[n+]2ccccc2)cc1.
What is the InChIKey of 4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid?
The InChIKey is HQXVEPAELXIBRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H17N3O4S/c1-33-22-11-9-21(10-12-22)24-25(29-13-3-2-4-14-29)23(26(24)34(30,31)32)20-7-5-18(6-8-20)15-19(16-27)17-28/h2-15H,1H3/p+1.
What are the key properties of 4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid?
4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid has a molecular weight of 468.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dicyanoethenyl)phenyl]-2-(4-methoxyphenyl)-3-pyridin-1-ium-1-ylcyclobuta-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 101028616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).