3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine

C36H22N2O — CID 171760974

IUPAC3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
SMILES[C-]#[N+]c1ccccc1-c1ccc(-c2cccc3c2oc2c(-c4ccc(-c5cccnc5)cc4)cccc23)cc1
InChIInChI=1S/C36H22N2O/c1-37-34-13-3-2-8-29(34)25-18-20-27(21-19-25)31-10-5-12-33-32-11-4-9-30(35(32)39-36(31)33)26-16-14-24(15-17-26)28-7-6-22-38-23-28/h2-23H
InChIKeyXSUXFDRXABCCFD-UHFFFAOYSA-N
MW498.59 g/mol
LogP10.20
Rot. Bonds4

About 3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine

3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine (PubChem CID 171760974) has the molecular formula C36H22N2O and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
PubChem CID171760974
Molecular FormulaC36H22N2O
Molecular Weight498.59 g/mol
Exact Mass498.17
IUPAC Name3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
SMILES[C-]#[N+]c1ccccc1-c1ccc(-c2cccc3c2oc2c(-c4ccc(-c5cccnc5)cc4)cccc23)cc1
InChIInChI=1S/C36H22N2O/c1-37-34-13-3-2-8-29(34)25-18-20-27(21-19-25)31-10-5-12-33-32-11-4-9-30(35(32)39-36(31)33)26-16-14-24(15-17-26)28-7-6-22-38-23-28/h2-23H
InChIKeyXSUXFDRXABCCFD-UHFFFAOYSA-N
XLogP10.20
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 510.20
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

3-[4-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine
CID 171760936
3-[4-[4-[6-[4-(4-pyridin-3-ylphenyl)phenyl]dibenzofuran-4-yl]phenyl]phenyl]pyridine
CID 171761270
3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine
CID 123783805
3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine
CID 171761299
5-[4-(6-isocyanodibenzofuran-4-yl)phenyl]-2-phenylpyridine
CID 171761037
3-[4-[6-[4-(4-tert-butylphenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
CID 171760818
3-[3-(3,5-dipyridin-4-ylphenyl)-5-[6-[3-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
CID 171760980
2,4-diphenyl-6-[2-[6-(4-pyridin-3-ylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 171761124
3-[4-(6-phenyldibenzofuran-4-yl)naphthalen-1-yl]pyridine
CID 171760954
4-[4-(6-phenyldibenzofuran-4-yl)phenyl]pyridine
CID 171761226
2-phenyl-5-[3-(6-phenyldibenzofuran-4-yl)-5-pyridin-3-ylphenyl]pyridine
CID 171760904
3-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]phenyl]pyridine
CID 171760889

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine?
The IUPAC name of 3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine (CID 171760974) is 3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine.
What is the SMILES notation for 3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine?
The canonical SMILES for 3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine is [C-]#[N+]c1ccccc1-c1ccc(-c2cccc3c2oc2c(-c4ccc(-c5cccnc5)cc4)cccc23)cc1.
What is the InChIKey of 3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine?
The InChIKey is XSUXFDRXABCCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O/c1-37-34-13-3-2-8-29(34)25-18-20-27(21-19-25)31-10-5-12-33-32-11-4-9-30(35(32)39-36(31)33)26-16-14-24(15-17-26)28-7-6-22-38-23-28/h2-23H.
What are the key properties of 3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine?
3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine has a molecular weight of 498.59 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine is sourced from PubChem (CID 171760974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).