5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile

C26H16F2N4 — CID 140701396

IUPAC5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-c2c(C)c(C)c(-c3cc(C#N)c(F)c([N+]#[C-])c3)c(C)c2C)cc(C#N)c1F
InChIInChI=1S/C26H16F2N4/c1-13-14(2)24(18-8-20(12-30)26(28)22(10-18)32-6)16(4)15(3)23(13)17-7-19(11-29)25(27)21(9-17)31-5/h7-10H,1-4H3
InChIKeyRGSNMNPCIKGOKS-UHFFFAOYSA-N
MW422.44 g/mol
LogP7.38
Rot. Bonds2

About 5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile

5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile (PubChem CID 140701396) has the molecular formula C26H16F2N4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile.

Molecular Properties

Compound Name5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile
PubChem CID140701396
Molecular FormulaC26H16F2N4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-c2c(C)c(C)c(-c3cc(C#N)c(F)c([N+]#[C-])c3)c(C)c2C)cc(C#N)c1F
InChIInChI=1S/C26H16F2N4/c1-13-14(2)24(18-8-20(12-30)26(28)22(10-18)32-6)16(4)15(3)23(13)17-7-19(11-29)25(27)21(9-17)31-5/h7-10H,1-4H3
InChIKeyRGSNMNPCIKGOKS-UHFFFAOYSA-N
XLogP7.38
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile?
The IUPAC name of 5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile (CID 140701396) is 5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile.
What is the SMILES notation for 5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile?
The canonical SMILES for 5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile is [C-]#[N+]c1cc(-c2c(C)c(C)c(-c3cc(C#N)c(F)c([N+]#[C-])c3)c(C)c2C)cc(C#N)c1F.
What is the InChIKey of 5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile?
The InChIKey is RGSNMNPCIKGOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N4/c1-13-14(2)24(18-8-20(12-30)26(28)22(10-18)32-6)16(4)15(3)23(13)17-7-19(11-29)25(27)21(9-17)31-5/h7-10H,1-4H3.
What are the key properties of 5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile?
5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile has a molecular weight of 422.44 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile is sourced from PubChem (CID 140701396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).