3-(2-pyren-2-ylethyl)dibenzofuran

C30H20O — CID 167053291

IUPAC3-(2-pyren-2-ylethyl)dibenzofuran
SMILESc1cc2ccc3cc(CCc4ccc5c(c4)oc4ccccc45)cc4ccc(c1)c2c34
InChIInChI=1S/C30H20O/c1-2-7-27-25(6-1)26-15-10-19(18-28(26)31-27)8-9-20-16-23-13-11-21-4-3-5-22-12-14-24(17-20)30(23)29(21)22/h1-7,10-18H,8-9H2
InChIKeyDAJNRPKNUNGDDS-UHFFFAOYSA-N
MW396.49 g/mol
LogP8.27
Rot. Bonds3

About 3-(2-pyren-2-ylethyl)dibenzofuran

3-(2-pyren-2-ylethyl)dibenzofuran (PubChem CID 167053291) has the molecular formula C30H20O and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(2-pyren-2-ylethyl)dibenzofuran.

Molecular Properties

Compound Name3-(2-pyren-2-ylethyl)dibenzofuran
PubChem CID167053291
Molecular FormulaC30H20O
Molecular Weight396.49 g/mol
Exact Mass396.15
IUPAC Name3-(2-pyren-2-ylethyl)dibenzofuran
SMILESc1cc2ccc3cc(CCc4ccc5c(c4)oc4ccccc45)cc4ccc(c1)c2c34
InChIInChI=1S/C30H20O/c1-2-7-27-25(6-1)26-15-10-19(18-28(26)31-27)8-9-20-16-23-13-11-21-4-3-5-22-12-14-24(17-20)30(23)29(21)22/h1-7,10-18H,8-9H2
InChIKeyDAJNRPKNUNGDDS-UHFFFAOYSA-N
XLogP8.27
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 58.27
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

3-ethyldibenzofuran
CID 58510747
N-benzo[c]phenanthren-2-yl-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 167184399
3-naphthalen-2-yldibenzofuran
CID 68932481
3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran
CID 121287519
22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 178088617
2-[10-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)anthracen-9-yl]dibenzofuran
CID 167411828
8-pyren-2-ylnaphtho[1,2-b][1]benzofuran
CID 139341199
9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718289
3-(3-dibenzofuran-3-yl-5-phenanthren-3-ylphenyl)dibenzofuran
CID 118488750
2-dibenzofuran-3-yl-4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 167410659
2-phenyl-5-(7-pyren-2-yldibenzofuran-3-yl)-1,3,4-thiadiazole
CID 90362601
N-(4-chrysen-2-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 170137651

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyren-2-ylethyl)dibenzofuran?
The IUPAC name of 3-(2-pyren-2-ylethyl)dibenzofuran (CID 167053291) is 3-(2-pyren-2-ylethyl)dibenzofuran.
What is the SMILES notation for 3-(2-pyren-2-ylethyl)dibenzofuran?
The canonical SMILES for 3-(2-pyren-2-ylethyl)dibenzofuran is c1cc2ccc3cc(CCc4ccc5c(c4)oc4ccccc45)cc4ccc(c1)c2c34.
What is the InChIKey of 3-(2-pyren-2-ylethyl)dibenzofuran?
The InChIKey is DAJNRPKNUNGDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O/c1-2-7-27-25(6-1)26-15-10-19(18-28(26)31-27)8-9-20-16-23-13-11-21-4-3-5-22-12-14-24(17-20)30(23)29(21)22/h1-7,10-18H,8-9H2.
What are the key properties of 3-(2-pyren-2-ylethyl)dibenzofuran?
3-(2-pyren-2-ylethyl)dibenzofuran has a molecular weight of 396.49 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyren-2-ylethyl)dibenzofuran is sourced from PubChem (CID 167053291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).