3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile

C41H20F4N4 — CID 58299143

IUPAC3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile
SMILES[C-]#[N+]c1cc(F)cc(-c2cc(Cc3cc(-c4cc(F)cc(C#N)c4)cc(-c4cc(F)cc(C#N)c4)c3)cc(-c3cc(F)cc(C#N)c3)c2)c1
InChIInChI=1S/C41H20F4N4/c1-49-41-19-36(18-40(45)20-41)32-6-25(5-31(14-32)35-9-28(23-48)12-39(44)17-35)2-24-3-29(33-7-26(21-46)10-37(42)15-33)13-30(4-24)34-8-27(22-47)11-38(43)16-34/h3-20H,2H2
InChIKeyVWNZVSDJZPCZGV-UHFFFAOYSA-N
MW644.63 g/mol
LogP10.67
Rot. Bonds6

About 3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile

3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile (PubChem CID 58299143) has the molecular formula C41H20F4N4 and a molecular weight of 644.63 g/mol. Its IUPAC name is 3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile
PubChem CID58299143
Molecular FormulaC41H20F4N4
Molecular Weight644.63 g/mol
Exact Mass644.16
IUPAC Name3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile
SMILES[C-]#[N+]c1cc(F)cc(-c2cc(Cc3cc(-c4cc(F)cc(C#N)c4)cc(-c4cc(F)cc(C#N)c4)c3)cc(-c3cc(F)cc(C#N)c3)c2)c1
InChIInChI=1S/C41H20F4N4/c1-49-41-19-36(18-40(45)20-41)32-6-25(5-31(14-32)35-9-28(23-48)12-39(44)17-35)2-24-3-29(33-7-26(21-46)10-37(42)15-33)13-30(4-24)34-8-27(22-47)11-38(43)16-34/h3-20H,2H2
InChIKeyVWNZVSDJZPCZGV-UHFFFAOYSA-N
XLogP10.67
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile (CID 58299143) is 3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile is [C-]#[N+]c1cc(F)cc(-c2cc(Cc3cc(-c4cc(F)cc(C#N)c4)cc(-c4cc(F)cc(C#N)c4)c3)cc(-c3cc(F)cc(C#N)c3)c2)c1.
What is the InChIKey of 3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile?
The InChIKey is VWNZVSDJZPCZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H20F4N4/c1-49-41-19-36(18-40(45)20-41)32-6-25(5-31(14-32)35-9-28(23-48)12-39(44)17-35)2-24-3-29(33-7-26(21-46)10-37(42)15-33)13-30(4-24)34-8-27(22-47)11-38(43)16-34/h3-20H,2H2.
What are the key properties of 3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile?
3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile has a molecular weight of 644.63 g/mol, XLogP of 10.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile is sourced from PubChem (CID 58299143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).