5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile

C50H42FN5O6 — CID 167311458

IUPAC5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2c(F)c(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c(C#N)c(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c2C#N)cc1
InChIInChI=1S/C50H42FN5O6/c1-57-39-19-7-33(8-20-39)54(34-9-21-40(58-2)22-10-34)48-45(31-52)49(55(35-11-23-41(59-3)24-12-35)36-13-25-42(60-4)26-14-36)47(51)50(46(48)32-53)56(37-15-27-43(61-5)28-16-37)38-17-29-44(62-6)30-18-38/h7-30H,1-6H3
InChIKeyCUOBNPQADWMTHK-UHFFFAOYSA-N
MW827.91 g/mol
LogP12.03
Rot. Bonds15

About 5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile

5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile (PubChem CID 167311458) has the molecular formula C50H42FN5O6 and a molecular weight of 827.91 g/mol. Its IUPAC name is 5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile
PubChem CID167311458
Molecular FormulaC50H42FN5O6
Molecular Weight827.91 g/mol
Exact Mass827.31
IUPAC Name5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2c(F)c(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c(C#N)c(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c2C#N)cc1
InChIInChI=1S/C50H42FN5O6/c1-57-39-19-7-33(8-20-39)54(34-9-21-40(58-2)22-10-34)48-45(31-52)49(55(35-11-23-41(59-3)24-12-35)36-13-25-42(60-4)26-14-36)47(51)50(46(48)32-53)56(37-15-27-43(61-5)28-16-37)38-17-29-44(62-6)30-18-38/h7-30H,1-6H3
InChIKeyCUOBNPQADWMTHK-UHFFFAOYSA-N
XLogP12.03
TPSA112.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.91
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile (CID 167311458) is 5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile is COc1ccc(N(c2ccc(OC)cc2)c2c(F)c(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c(C#N)c(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c2C#N)cc1.
What is the InChIKey of 5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile?
The InChIKey is CUOBNPQADWMTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42FN5O6/c1-57-39-19-7-33(8-20-39)54(34-9-21-40(58-2)22-10-34)48-45(31-52)49(55(35-11-23-41(59-3)24-12-35)36-13-25-42(60-4)26-14-36)47(51)50(46(48)32-53)56(37-15-27-43(61-5)28-16-37)38-17-29-44(62-6)30-18-38/h7-30H,1-6H3.
What are the key properties of 5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile?
5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile has a molecular weight of 827.91 g/mol, XLogP of 12.03, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,4,6-tris(4-methoxy-N-(4-methoxyphenyl)anilino)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167311458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).