(Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane

C54H50N4O4S2 — CID 139204005

IUPAC(Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane
SMILESCOc1ccc(N(c2ccccc2)c2ccc(/C=C(\C#N)c3ccc(/C(C#N)=C/c4ccc(N(c5ccccc5)c5ccc(OC)cc5)cc4)cc3)cc2)cc1.CS(C)=O.CS(C)=O
InChIInChI=1S/C50H38N4O2.2C2H6OS/c1-55-49-29-25-47(26-30-49)53(43-9-5-3-6-10-43)45-21-13-37(14-22-45)33-41(35-51)39-17-19-40(20-18-39)42(36-52)34-38-15-23-46(24-16-38)54(44-11-7-4-8-12-44)48-27-31-50(56-2)32-28-48;2*1-4(2)3/h3-34H,1-2H3;2*1-2H3/b41-33+,42-34+;;
InChIKeySGSYPKGSJWTZCL-OVOIYHGQSA-N
MW883.15 g/mol
LogP12.76
Rot. Bonds12

About (Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane

(Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane (PubChem CID 139204005) has the molecular formula C54H50N4O4S2 and a molecular weight of 883.15 g/mol. Its IUPAC name is (Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane.

Molecular Properties

Compound Name(Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane
PubChem CID139204005
Molecular FormulaC54H50N4O4S2
Molecular Weight883.15 g/mol
Exact Mass882.33
IUPAC Name(Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane
SMILESCOc1ccc(N(c2ccccc2)c2ccc(/C=C(\C#N)c3ccc(/C(C#N)=C/c4ccc(N(c5ccccc5)c5ccc(OC)cc5)cc4)cc3)cc2)cc1.CS(C)=O.CS(C)=O
InChIInChI=1S/C50H38N4O2.2C2H6OS/c1-55-49-29-25-47(26-30-49)53(43-9-5-3-6-10-43)45-21-13-37(14-22-45)33-41(35-51)39-17-19-40(20-18-39)42(36-52)34-38-15-23-46(24-16-38)54(44-11-7-4-8-12-44)48-27-31-50(56-2)32-28-48;2*1-4(2)3/h3-34H,1-2H3;2*1-2H3/b41-33+,42-34+;;
InChIKeySGSYPKGSJWTZCL-OVOIYHGQSA-N
XLogP12.76
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.15
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane with MolForge

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Related Compounds

(E)-3-[4-(N-[4-[(Z)-2-cyano-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]anilino)phenyl]-2-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 177405596
4-[(Z)-2-(4-methoxyphenyl)-2-[4-[(E)-1-(4-methoxyphenyl)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 163788418
(Z)-2-(4-naphthalen-2-ylphenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 102262269
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid
CID 92939823
4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]-N-[4-[4-(N-[4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 163442886
(Z)-3-[4-(N-phenylanilino)phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]prop-2-enenitrile
CID 143916414
N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-phenylaniline
CID 59935129
4-(N-[4-(N-(4-methoxyphenyl)anilino)phenyl]anilino)benzaldehyde
CID 22973932
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
(Z)-3-[4-[(E)-2-[7-[(E)-2-[4-[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]-1,2-diphenylethenyl]-9H-fluoren-2-yl]-1,2-diphenylethenyl]phenyl]-2-(4-methoxyphenyl)prop-2-enenitrile
CID 132937795
2-[4-[4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]phenyl]triazol-1-yl]-N-methyl-N-phenylpropanamide
CID 142735809

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane?
The IUPAC name of (Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane (CID 139204005) is (Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane.
What is the SMILES notation for (Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane?
The canonical SMILES for (Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane is COc1ccc(N(c2ccccc2)c2ccc(/C=C(\C#N)c3ccc(/C(C#N)=C/c4ccc(N(c5ccccc5)c5ccc(OC)cc5)cc4)cc3)cc2)cc1.CS(C)=O.CS(C)=O.
What is the InChIKey of (Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane?
The InChIKey is SGSYPKGSJWTZCL-OVOIYHGQSA-N. The full InChI is InChI=1S/C50H38N4O2.2C2H6OS/c1-55-49-29-25-47(26-30-49)53(43-9-5-3-6-10-43)45-21-13-37(14-22-45)33-41(35-51)39-17-19-40(20-18-39)42(36-52)34-38-15-23-46(24-16-38)54(44-11-7-4-8-12-44)48-27-31-50(56-2)32-28-48;2*1-4(2)3/h3-34H,1-2H3;2*1-2H3/b41-33+,42-34+;;.
What are the key properties of (Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane?
(Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane has a molecular weight of 883.15 g/mol, XLogP of 12.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane is sourced from PubChem (CID 139204005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).