10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile

C34H18F6N2 — CID 58609376

IUPAC10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile
SMILES[C-]#[N+]c1c2ccc(C=Cc3ccc(C(F)(F)F)cc3)cc2c(C#N)c2ccc(C=Cc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C34H18F6N2/c1-42-32-28-17-11-23(4-2-21-6-12-25(13-7-21)33(35,36)37)18-29(28)31(20-41)27-16-10-24(19-30(27)32)5-3-22-8-14-26(15-9-22)34(38,39)40/h2-19H
InChIKeyKIMUMOZODFZVEB-UHFFFAOYSA-N
MW568.52 g/mol
LogP10.79
Rot. Bonds4

About 10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile

10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile (PubChem CID 58609376) has the molecular formula C34H18F6N2 and a molecular weight of 568.52 g/mol. Its IUPAC name is 10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile.

Molecular Properties

Compound Name10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile
PubChem CID58609376
Molecular FormulaC34H18F6N2
Molecular Weight568.52 g/mol
Exact Mass568.14
IUPAC Name10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile
SMILES[C-]#[N+]c1c2ccc(C=Cc3ccc(C(F)(F)F)cc3)cc2c(C#N)c2ccc(C=Cc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C34H18F6N2/c1-42-32-28-17-11-23(4-2-21-6-12-25(13-7-21)33(35,36)37)18-29(28)31(20-41)27-16-10-24(19-30(27)32)5-3-22-8-14-26(15-9-22)34(38,39)40/h2-19H
InChIKeyKIMUMOZODFZVEB-UHFFFAOYSA-N
XLogP10.79
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile?
The IUPAC name of 10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile (CID 58609376) is 10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile.
What is the SMILES notation for 10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile?
The canonical SMILES for 10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile is [C-]#[N+]c1c2ccc(C=Cc3ccc(C(F)(F)F)cc3)cc2c(C#N)c2ccc(C=Cc3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of 10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile?
The InChIKey is KIMUMOZODFZVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F6N2/c1-42-32-28-17-11-23(4-2-21-6-12-25(13-7-21)33(35,36)37)18-29(28)31(20-41)27-16-10-24(19-30(27)32)5-3-22-8-14-26(15-9-22)34(38,39)40/h2-19H.
What are the key properties of 10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile?
10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile has a molecular weight of 568.52 g/mol, XLogP of 10.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-isocyano-2,6-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]anthracene-9-carbonitrile is sourced from PubChem (CID 58609376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).