2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan

C26H18O2 — CID 59510179

IUPAC2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan
SMILESCc1cc(-c2ccco2)c2ccc3c(C)cc(-c4ccco4)c4ccc1c2c34
InChIInChI=1S/C26H18O2/c1-15-13-21(23-5-3-11-27-23)19-10-8-18-16(2)14-22(24-6-4-12-28-24)20-9-7-17(15)25(19)26(18)20/h3-14H,1-2H3
InChIKeyQKKCJFLUTBSFNV-UHFFFAOYSA-N
MW362.43 g/mol
LogP7.72
Rot. Bonds2

About 2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan

2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan (PubChem CID 59510179) has the molecular formula C26H18O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan.

Molecular Properties

Compound Name2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan
PubChem CID59510179
Molecular FormulaC26H18O2
Molecular Weight362.43 g/mol
Exact Mass362.13
IUPAC Name2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan
SMILESCc1cc(-c2ccco2)c2ccc3c(C)cc(-c4ccco4)c4ccc1c2c34
InChIInChI=1S/C26H18O2/c1-15-13-21(23-5-3-11-27-23)19-10-8-18-16(2)14-22(24-6-4-12-28-24)20-9-7-17(15)25(19)26(18)20/h3-14H,1-2H3
InChIKeyQKKCJFLUTBSFNV-UHFFFAOYSA-N
XLogP7.72
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan?
The IUPAC name of 2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan (CID 59510179) is 2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan.
What is the SMILES notation for 2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan?
The canonical SMILES for 2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan is Cc1cc(-c2ccco2)c2ccc3c(C)cc(-c4ccco4)c4ccc1c2c34.
What is the InChIKey of 2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan?
The InChIKey is QKKCJFLUTBSFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O2/c1-15-13-21(23-5-3-11-27-23)19-10-8-18-16(2)14-22(24-6-4-12-28-24)20-9-7-17(15)25(19)26(18)20/h3-14H,1-2H3.
What are the key properties of 2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan?
2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan has a molecular weight of 362.43 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(furan-2-yl)-3,8-dimethylpyren-1-yl]furan is sourced from PubChem (CID 59510179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).