2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine

C24H14N2O — CID 154615902

IUPAC2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(oc4c(-c5ccccn5)cccc43)c2[N+]#[C-])c([2H])c1[2H]
InChIInChI=1S/C24H14N2O/c1-25-22-17(16-8-3-2-4-9-16)13-14-19-18-10-7-11-20(23(18)27-24(19)22)21-12-5-6-15-26-21/h2-15H/i2D,3D,4D,8D,9D
InChIKeyPLBVKGAVASMWOZ-VSARWYBUSA-N
MW351.42 g/mol
LogP6.87
Rot. Bonds2

About 2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine

2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine (PubChem CID 154615902) has the molecular formula C24H14N2O and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine.

Molecular Properties

Compound Name2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine
PubChem CID154615902
Molecular FormulaC24H14N2O
Molecular Weight351.42 g/mol
Exact Mass351.14
IUPAC Name2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(oc4c(-c5ccccn5)cccc43)c2[N+]#[C-])c([2H])c1[2H]
InChIInChI=1S/C24H14N2O/c1-25-22-17(16-8-3-2-4-9-16)13-14-19-18-10-7-11-20(23(18)27-24(19)22)21-12-5-6-15-26-21/h2-15H/i2D,3D,4D,8D,9D
InChIKeyPLBVKGAVASMWOZ-VSARWYBUSA-N
XLogP6.87
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 56.87
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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Related Compounds

2-(6-fluoro-7-isocyanodibenzofuran-4-yl)pyridine
CID 154616033
2-(7-isocyano-8-methyl-6-propan-2-yldibenzofuran-4-yl)pyridine
CID 154615180
2-dibenzofuran-4-ylpyridine
CID 59500175
4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 171420935
10-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-f]isoquinoline
CID 172522593
2-[7-fluoro-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]pyridine
CID 165385994
4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran
CID 170653880
2-([1]benzothiolo[7,6-b][1]benzofuran-9-yl)-3,4,5,6-tetradeuteriopyridine
CID 168829507
4-pyridin-2-ylxanthen-9-one
CID 167260109
2-(6,8-diethyldibenzofuran-4-yl)pyridine
CID 176637470
3-methyl-10-pyridin-2-yl-[1]benzofuro[3,2-h]isoquinoline
CID 172522612
2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine
CID 140831311

Frequently Asked Questions

What is the IUPAC name of 2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine?
The IUPAC name of 2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine (CID 154615902) is 2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine.
What is the SMILES notation for 2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine?
The canonical SMILES for 2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine is [2H]c1c([2H])c([2H])c(-c2ccc3c(oc4c(-c5ccccn5)cccc43)c2[N+]#[C-])c([2H])c1[2H].
What is the InChIKey of 2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine?
The InChIKey is PLBVKGAVASMWOZ-VSARWYBUSA-N. The full InChI is InChI=1S/C24H14N2O/c1-25-22-17(16-8-3-2-4-9-16)13-14-19-18-10-7-11-20(23(18)27-24(19)22)21-12-5-6-15-26-21/h2-15H/i2D,3D,4D,8D,9D.
What are the key properties of 2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine?
2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine has a molecular weight of 351.42 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-isocyano-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine is sourced from PubChem (CID 154615902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).