3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol

C34H22N2O4+2 — CID 21301838

IUPAC3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol
SMILESOc1cc2c(cc1-[n+]1ccc(-c3cc[n+](-c4cc5oc6ccccc6c5cc4O)cc3)cc1)oc1ccccc12
InChIInChI=1S/C34H20N2O4/c37-29-17-25-23-5-1-3-7-31(23)39-33(25)19-27(29)35-13-9-21(10-14-35)22-11-15-36(16-12-22)28-20-34-26(18-30(28)38)24-6-2-4-8-32(24)40-34/h1-20H/p+2
InChIKeyLPTYFQIPEHYOEV-UHFFFAOYSA-P
MW522.56 g/mol
LogP7.12
Rot. Bonds3

About 3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol

3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol (PubChem CID 21301838) has the molecular formula C34H22N2O4+2 and a molecular weight of 522.56 g/mol. Its IUPAC name is 3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol.

Molecular Properties

Compound Name3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol
PubChem CID21301838
Molecular FormulaC34H22N2O4+2
Molecular Weight522.56 g/mol
Exact Mass522.16
IUPAC Name3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol
SMILESOc1cc2c(cc1-[n+]1ccc(-c3cc[n+](-c4cc5oc6ccccc6c5cc4O)cc3)cc1)oc1ccccc12
InChIInChI=1S/C34H20N2O4/c37-29-17-25-23-5-1-3-7-31(23)39-33(25)19-27(29)35-13-9-21(10-14-35)22-11-15-36(16-12-22)28-20-34-26(18-30(28)38)24-6-2-4-8-32(24)40-34/h1-20H/p+2
InChIKeyLPTYFQIPEHYOEV-UHFFFAOYSA-P
XLogP7.12
TPSA74.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol?
The IUPAC name of 3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol (CID 21301838) is 3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol.
What is the SMILES notation for 3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol?
The canonical SMILES for 3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol is Oc1cc2c(cc1-[n+]1ccc(-c3cc[n+](-c4cc5oc6ccccc6c5cc4O)cc3)cc1)oc1ccccc12.
What is the InChIKey of 3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol?
The InChIKey is LPTYFQIPEHYOEV-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H20N2O4/c37-29-17-25-23-5-1-3-7-31(23)39-33(25)19-27(29)35-13-9-21(10-14-35)22-11-15-36(16-12-22)28-20-34-26(18-30(28)38)24-6-2-4-8-32(24)40-34/h1-20H/p+2.
What are the key properties of 3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol?
3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol has a molecular weight of 522.56 g/mol, XLogP of 7.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-hydroxydibenzofuran-3-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]dibenzofuran-2-ol is sourced from PubChem (CID 21301838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).