4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran

C44H32O — CID 58273508

IUPAC4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran
SMILESCC(C)(C)c1cc2ccc3c(-c4ccccc4)cc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)c4ccc(c1)c2c34
InChIInChI=1S/C44H32O/c1-44(2,3)32-24-30-19-21-35-38(27-11-5-4-6-12-27)26-39(36-22-20-31(25-32)41(30)42(35)36)29-14-9-13-28(23-29)33-16-10-17-37-34-15-7-8-18-40(34)45-43(33)37/h4-26H,1-3H3
InChIKeyGCJJHQKZUVAGHG-UHFFFAOYSA-N
MW576.74 g/mol
LogP12.78
Rot. Bonds3

About 4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran

4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran (PubChem CID 58273508) has the molecular formula C44H32O and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran.

Molecular Properties

Compound Name4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran
PubChem CID58273508
Molecular FormulaC44H32O
Molecular Weight576.74 g/mol
Exact Mass576.25
IUPAC Name4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran
SMILESCC(C)(C)c1cc2ccc3c(-c4ccccc4)cc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)c4ccc(c1)c2c34
InChIInChI=1S/C44H32O/c1-44(2,3)32-24-30-19-21-35-38(27-11-5-4-6-12-27)26-39(36-22-20-31(25-32)41(30)42(35)36)29-14-9-13-28(23-29)33-16-10-17-37-34-15-7-8-18-40(34)45-43(33)37/h4-26H,1-3H3
InChIKeyGCJJHQKZUVAGHG-UHFFFAOYSA-N
XLogP12.78
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 512.78
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-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane
CID 145470011
2-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]-6-[6-[4-(7-tert-butyl-3-dibenzofuran-3-ylpyren-1-yl)phenyl]dibenzofuran-3-yl]dibenzofuran
CID 163701429
4-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]pyridine
CID 58273596
2-[7-tert-butyl-3-(4-dibenzofuran-3-ylphenyl)pyren-1-yl]dibenzofuran;3-[7-tert-butyl-3-(4-dibenzofuran-3-ylphenyl)pyren-1-yl]dibenzofuran;3-[4-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)phenyl]dibenzofuran
CID 159336020
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
7-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-3-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-phenylpyren-1-amine;N-(4-dibenzofuran-4-ylphenyl)-7-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 162121017
3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium
CID 145470019
4-(3-tert-butyl-5-dibenzofuran-4-ylphenyl)dibenzofuran
CID 170133663
2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
CID 58556362
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran?
The IUPAC name of 4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran (CID 58273508) is 4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran.
What is the SMILES notation for 4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran?
The canonical SMILES for 4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran is CC(C)(C)c1cc2ccc3c(-c4ccccc4)cc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)c4ccc(c1)c2c34.
What is the InChIKey of 4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran?
The InChIKey is GCJJHQKZUVAGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32O/c1-44(2,3)32-24-30-19-21-35-38(27-11-5-4-6-12-27)26-39(36-22-20-31(25-32)41(30)42(35)36)29-14-9-13-28(23-29)33-16-10-17-37-34-15-7-8-18-40(34)45-43(33)37/h4-26H,1-3H3.
What are the key properties of 4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran?
4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran has a molecular weight of 576.74 g/mol, XLogP of 12.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran is sourced from PubChem (CID 58273508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).