3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine

C46H28N4O — CID 171761299

IUPAC3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine
SMILES[C-]#[N+]c1ccc(-c2cccc3c2oc2c(-c4cc(-c5cccnc5)cc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c4)cccc23)cc1
InChIInChI=1S/C46H28N4O/c1-47-40-16-14-30(15-17-40)41-10-2-12-43-44-13-3-11-42(46(44)51-45(41)43)39-25-36(33-9-6-20-50-29-33)24-38(26-39)37-22-34(31-7-4-18-48-27-31)21-35(23-37)32-8-5-19-49-28-32/h2-29H
InChIKeyBJQJQQVWUXHJKQ-UHFFFAOYSA-N
MW652.76 g/mol
LogP12.32
Rot. Bonds6

About 3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine

3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine (PubChem CID 171761299) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine
PubChem CID171761299
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine
SMILES[C-]#[N+]c1ccc(-c2cccc3c2oc2c(-c4cc(-c5cccnc5)cc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c4)cccc23)cc1
InChIInChI=1S/C46H28N4O/c1-47-40-16-14-30(15-17-40)41-10-2-12-43-44-13-3-11-42(46(44)51-45(41)43)39-25-36(33-9-6-20-50-29-33)24-38(26-39)37-22-34(31-7-4-18-48-27-31)21-35(23-37)32-8-5-19-49-28-32/h2-29H
InChIKeyBJQJQQVWUXHJKQ-UHFFFAOYSA-N
XLogP12.32
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(3,5-dipyridin-4-ylphenyl)-5-[6-[3-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
CID 171760980
3-[4-[4-[6-[4-(4-pyridin-3-ylphenyl)phenyl]dibenzofuran-4-yl]phenyl]phenyl]pyridine
CID 171761270
3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
CID 171760974
4-[6-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]dibenzofuran-4-yl]benzonitrile
CID 175610644
3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine
CID 123783805
2-phenyl-5-[3-(6-phenyldibenzofuran-4-yl)-5-pyridin-3-ylphenyl]pyridine
CID 171760904
3-[3-[6-(3-methylphenyl)dibenzofuran-4-yl]-5-pyridin-3-ylphenyl]pyridine
CID 175610202
3-[4-[6-[4-(4-tert-butylphenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
CID 171760818
2-[2-[6-(3,5-dipyridin-3-ylphenyl)dibenzofuran-4-yl]phenyl]benzonitrile
CID 175610988
3-[4-(6-phenyldibenzofuran-4-yl)naphthalen-1-yl]pyridine
CID 171760954
4-[3-(6-isocyanodibenzofuran-4-yl)-5-pyridin-4-ylphenyl]pyridine
CID 171761135

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine?
The IUPAC name of 3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine (CID 171761299) is 3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine.
What is the SMILES notation for 3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine?
The canonical SMILES for 3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine is [C-]#[N+]c1ccc(-c2cccc3c2oc2c(-c4cc(-c5cccnc5)cc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c4)cccc23)cc1.
What is the InChIKey of 3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine?
The InChIKey is BJQJQQVWUXHJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-47-40-16-14-30(15-17-40)41-10-2-12-43-44-13-3-11-42(46(44)51-45(41)43)39-25-36(33-9-6-20-50-29-33)24-38(26-39)37-22-34(31-7-4-18-48-27-31)21-35(23-37)32-8-5-19-49-28-32/h2-29H.
What are the key properties of 3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine?
3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine has a molecular weight of 652.76 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine is sourced from PubChem (CID 171761299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).