4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran

C40H24O — CID 58273516

IUPAC4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
SMILESc1cc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C40H24O/c1-2-16-37-34(13-1)36-15-6-14-33(40(36)41-37)31-12-5-10-29(24-31)28-9-4-11-30(23-28)32-21-19-27-18-17-25-7-3-8-26-20-22-35(32)39(27)38(25)26/h1-24H
InChIKeyFOUHLMLQXMATII-UHFFFAOYSA-N
MW520.63 g/mol
LogP11.48
Rot. Bonds3

About 4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran

4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran (PubChem CID 58273516) has the molecular formula C40H24O and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran.

Molecular Properties

Compound Name4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
PubChem CID58273516
Molecular FormulaC40H24O
Molecular Weight520.63 g/mol
Exact Mass520.18
IUPAC Name4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
SMILESc1cc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C40H24O/c1-2-16-37-34(13-1)36-15-6-14-33(40(36)41-37)31-12-5-10-29(24-31)28-9-4-11-30(23-28)32-21-19-27-18-17-25-7-3-8-26-20-22-35(32)39(27)38(25)26/h1-24H
InChIKeyFOUHLMLQXMATII-UHFFFAOYSA-N
XLogP11.48
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-pyren-1-ylnaphthalen-1-yl)dibenzofuran;4-(6-pyren-1-ylnaphthalen-2-yl)dibenzofuran;4-[3-(4-pyren-1-ylphenyl)phenyl]dibenzofuran;4-[4-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 159155826
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738
4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
6-phenyl-3-[6-(6-phenyldibenzofuran-3-yl)pyren-1-yl]dibenzofuran
CID 176846437
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556407
2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940257
9-[3-[3-(3-naphthalen-1-ylphenyl)phenyl]phenyl]-10-phenylanthracene;4-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]dibenzofuran;1-[3-(10-phenylanthracen-9-yl)phenyl]pyrene;9-phenyl-10-[3-(3-phenylphenyl)phenyl]anthracene;9-phenyl-10-[3-[4-(2-phenylpropan-2-yl)phenyl]phenyl]anthracene
CID 159058585
6-phenyl-2-(7-phenylpyren-1-yl)dibenzofuran
CID 170150572
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran?
The IUPAC name of 4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran (CID 58273516) is 4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran.
What is the SMILES notation for 4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran?
The canonical SMILES for 4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran is c1cc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran?
The InChIKey is FOUHLMLQXMATII-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24O/c1-2-16-37-34(13-1)36-15-6-14-33(40(36)41-37)31-12-5-10-29(24-31)28-9-4-11-30(23-28)32-21-19-27-18-17-25-7-3-8-26-20-22-35(32)39(27)38(25)26/h1-24H.
What are the key properties of 4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran?
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran has a molecular weight of 520.63 g/mol, XLogP of 11.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran is sourced from PubChem (CID 58273516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).