4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane

C46H38O — CID 145470011

IUPAC4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane
SMILESCC.CC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C44H32O.C2H6/c1-44(2,3)32-24-30-20-22-34-38(29-18-16-28(17-19-29)27-10-5-4-6-11-27)26-39(35-23-21-31(25-32)41(30)42(34)35)37-14-9-13-36-33-12-7-8-15-40(33)45-43(36)37;1-2/h4-26H,1-3H3;1-2H3
InChIKeyUFOQJSWOVKKYHA-UHFFFAOYSA-N
MW606.81 g/mol
LogP13.81
Rot. Bonds3

About 4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane

4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane (PubChem CID 145470011) has the molecular formula C46H38O and a molecular weight of 606.81 g/mol. Its IUPAC name is 4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane.

Molecular Properties

Compound Name4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane
PubChem CID145470011
Molecular FormulaC46H38O
Molecular Weight606.81 g/mol
Exact Mass606.29
IUPAC Name4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane
SMILESCC.CC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C44H32O.C2H6/c1-44(2,3)32-24-30-20-22-34-38(29-18-16-28(17-19-29)27-10-5-4-6-11-27)26-39(35-23-21-31(25-32)41(30)42(34)35)37-14-9-13-36-33-12-7-8-15-40(33)45-43(36)37;1-2/h4-26H,1-3H3;1-2H3
InChIKeyUFOQJSWOVKKYHA-UHFFFAOYSA-N
XLogP13.81
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 513.81
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-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran
CID 58273508
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
4-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]pyridine
CID 58273596
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
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-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028851
2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
CID 58556362
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine
CID 122578917
4-[4-[6-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170289932

Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane?
The IUPAC name of 4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane (CID 145470011) is 4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane.
What is the SMILES notation for 4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane?
The canonical SMILES for 4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane is CC.CC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34.
What is the InChIKey of 4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane?
The InChIKey is UFOQJSWOVKKYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32O.C2H6/c1-44(2,3)32-24-30-20-22-34-38(29-18-16-28(17-19-29)27-10-5-4-6-11-27)26-39(35-23-21-31(25-32)41(30)42(34)35)37-14-9-13-36-33-12-7-8-15-40(33)45-43(36)37;1-2/h4-26H,1-3H3;1-2H3.
What are the key properties of 4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane?
4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane has a molecular weight of 606.81 g/mol, XLogP of 13.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane is sourced from PubChem (CID 145470011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).