5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile

C30H12F2N4 — CID 140701398

IUPAC5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-c2c3ccccc3c(-c3cc(C#N)c(F)c([N+]#[C-])c3)c3ccccc23)cc(C#N)c1F
InChIInChI=1S/C30H12F2N4/c1-35-25-13-17(11-19(15-33)29(25)31)27-21-7-3-5-9-23(21)28(24-10-6-4-8-22(24)27)18-12-20(16-34)30(32)26(14-18)36-2/h3-14H
InChIKeyXMTFMDODJLPREP-UHFFFAOYSA-N
MW466.45 g/mol
LogP8.45
Rot. Bonds2

About 5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile

5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile (PubChem CID 140701398) has the molecular formula C30H12F2N4 and a molecular weight of 466.45 g/mol. Its IUPAC name is 5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile.

Molecular Properties

Compound Name5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile
PubChem CID140701398
Molecular FormulaC30H12F2N4
Molecular Weight466.45 g/mol
Exact Mass466.10
IUPAC Name5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-c2c3ccccc3c(-c3cc(C#N)c(F)c([N+]#[C-])c3)c3ccccc23)cc(C#N)c1F
InChIInChI=1S/C30H12F2N4/c1-35-25-13-17(11-19(15-33)29(25)31)27-21-7-3-5-9-23(21)28(24-10-6-4-8-22(24)27)18-12-20(16-34)30(32)26(14-18)36-2/h3-14H
InChIKeyXMTFMDODJLPREP-UHFFFAOYSA-N
XLogP8.45
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile?
The IUPAC name of 5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile (CID 140701398) is 5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile.
What is the SMILES notation for 5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile?
The canonical SMILES for 5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile is [C-]#[N+]c1cc(-c2c3ccccc3c(-c3cc(C#N)c(F)c([N+]#[C-])c3)c3ccccc23)cc(C#N)c1F.
What is the InChIKey of 5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile?
The InChIKey is XMTFMDODJLPREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F2N4/c1-35-25-13-17(11-19(15-33)29(25)31)27-21-7-3-5-9-23(21)28(24-10-6-4-8-22(24)27)18-12-20(16-34)30(32)26(14-18)36-2/h3-14H.
What are the key properties of 5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile?
5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile has a molecular weight of 466.45 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(3-cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile is sourced from PubChem (CID 140701398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).