5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline

C28H16N2O — CID 172523572

IUPAC5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline
SMILES[C-]#[N+]c1cccc2nc(-c3ccc4c(c3)oc3c(-c5ccccc5)cccc34)ccc12
InChIInChI=1S/C28H16N2O/c1-29-25-11-6-12-26-23(25)15-16-24(30-26)19-13-14-21-22-10-5-9-20(18-7-3-2-4-8-18)28(22)31-27(21)17-19/h2-17H
InChIKeyHTLONVOLOOJBHZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP8.02
Rot. Bonds2

About 5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline

5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline (PubChem CID 172523572) has the molecular formula C28H16N2O and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline.

Molecular Properties

Compound Name5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline
PubChem CID172523572
Molecular FormulaC28H16N2O
Molecular Weight396.45 g/mol
Exact Mass396.13
IUPAC Name5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline
SMILES[C-]#[N+]c1cccc2nc(-c3ccc4c(c3)oc3c(-c5ccccc5)cccc34)ccc12
InChIInChI=1S/C28H16N2O/c1-29-25-11-6-12-26-23(25)15-16-24(30-26)19-13-14-21-22-10-5-9-20(18-7-3-2-4-8-18)28(22)31-27(21)17-19/h2-17H
InChIKeyHTLONVOLOOJBHZ-UHFFFAOYSA-N
XLogP8.02
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 58.02
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-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 157223333
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465665
2-[6-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170364256
2,4-diphenyl-6-[7-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 137496589
2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177269991
2-[7-[4-(4-dibenzofuran-4-ylphenyl)phenyl]dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166009476
5-[4-(6-isocyanodibenzofuran-4-yl)phenyl]-2-phenylpyridine
CID 171761037
2-phenyl-4-(7-phenyldibenzofuran-3-yl)-6-(7-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155477108
2,4-diphenyl-6-[7-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 166953095
6-phenyl-3-[6-(6-phenyldibenzofuran-3-yl)pyren-1-yl]dibenzofuran
CID 176846437
2-(4-dibenzofuran-4-ylphenyl)-7-phenylbenzo[b][1,10]phenanthroline
CID 134559623

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline?
The IUPAC name of 5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline (CID 172523572) is 5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline.
What is the SMILES notation for 5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline?
The canonical SMILES for 5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline is [C-]#[N+]c1cccc2nc(-c3ccc4c(c3)oc3c(-c5ccccc5)cccc34)ccc12.
What is the InChIKey of 5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline?
The InChIKey is HTLONVOLOOJBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O/c1-29-25-11-6-12-26-23(25)15-16-24(30-26)19-13-14-21-22-10-5-9-20(18-7-3-2-4-8-18)28(22)31-27(21)17-19/h2-17H.
What are the key properties of 5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline?
5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline has a molecular weight of 396.45 g/mol, XLogP of 8.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-(6-phenyldibenzofuran-3-yl)quinoline is sourced from PubChem (CID 172523572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).