5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile

C26H9F3N6 — CID 140701493

IUPAC5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C(C)(c2cc(C#N)c(F)c(C#N)c2)c2cc(C#N)c(F)c([N+]#[C-])c2)cc(C#N)c1F
InChIInChI=1S/C26H9F3N6/c1-26(18-4-14(10-30)23(27)15(5-18)11-31,19-6-16(12-32)24(28)21(8-19)34-2)20-7-17(13-33)25(29)22(9-20)35-3/h4-9H,1H3
InChIKeyBNYQJZMOOAHWDB-UHFFFAOYSA-N
MW462.39 g/mol
LogP6.05
Rot. Bonds3

About 5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile

5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile (PubChem CID 140701493) has the molecular formula C26H9F3N6 and a molecular weight of 462.39 g/mol. Its IUPAC name is 5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile
PubChem CID140701493
Molecular FormulaC26H9F3N6
Molecular Weight462.39 g/mol
Exact Mass462.08
IUPAC Name5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C(C)(c2cc(C#N)c(F)c(C#N)c2)c2cc(C#N)c(F)c([N+]#[C-])c2)cc(C#N)c1F
InChIInChI=1S/C26H9F3N6/c1-26(18-4-14(10-30)23(27)15(5-18)11-31,19-6-16(12-32)24(28)21(8-19)34-2)20-7-17(13-33)25(29)22(9-20)35-3/h4-9H,1H3
InChIKeyBNYQJZMOOAHWDB-UHFFFAOYSA-N
XLogP6.05
TPSA103.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
CID 140701575
5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701433
2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
CID 140701465
2,3-difluoro-5-(2-hydroxypropan-2-yl)benzonitrile
CID 131467093
5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701586
2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile
CID 140701413
2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile
CID 140701583
4-[4-[1-[4-(3-cyano-4-isocyanophenoxy)phenyl]-1-[4-[2-[4-(3-cyano-4-isocyanophenoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]-2-isocyanobenzonitrile
CID 153426957
4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile
CID 140701563
6-amino-2-tert-butyl-5-isocyanopyridine-3-carbonitrile
CID 59848748
CID 58568693
CID 58568693
4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile
CID 140701459

Frequently Asked Questions

What is the IUPAC name of 5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile (CID 140701493) is 5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C(C)(c2cc(C#N)c(F)c(C#N)c2)c2cc(C#N)c(F)c([N+]#[C-])c2)cc(C#N)c1F.
What is the InChIKey of 5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile?
The InChIKey is BNYQJZMOOAHWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H9F3N6/c1-26(18-4-14(10-30)23(27)15(5-18)11-31,19-6-16(12-32)24(28)21(8-19)34-2)20-7-17(13-33)25(29)22(9-20)35-3/h4-9H,1H3.
What are the key properties of 5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile?
5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile has a molecular weight of 462.39 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 140701493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).