3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline

C33H17F2N3O2 — CID 135215020

IUPAC3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline
SMILESFc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)Oc3nc5ccccc5nc3O4)c3ccccc23)c(F)n1
InChIInChI=1S/C33H17F2N3O2/c34-28-16-14-23(31(35)38-28)30-21-9-3-1-7-19(21)29(20-8-2-4-10-22(20)30)18-13-15-26-27(17-18)40-33-32(39-26)36-24-11-5-6-12-25(24)37-33/h1-17H
InChIKeyBUEOTKWMGUQBTI-UHFFFAOYSA-N
MW525.51 g/mol
LogP8.84
Rot. Bonds2

About 3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline

3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline (PubChem CID 135215020) has the molecular formula C33H17F2N3O2 and a molecular weight of 525.51 g/mol. Its IUPAC name is 3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline.

Molecular Properties

Compound Name3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline
PubChem CID135215020
Molecular FormulaC33H17F2N3O2
Molecular Weight525.51 g/mol
Exact Mass525.13
IUPAC Name3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline
SMILESFc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)Oc3nc5ccccc5nc3O4)c3ccccc23)c(F)n1
InChIInChI=1S/C33H17F2N3O2/c34-28-16-14-23(31(35)38-28)30-21-9-3-1-7-19(21)29(20-8-2-4-10-22(20)30)18-13-15-26-27(17-18)40-33-32(39-26)36-24-11-5-6-12-25(24)37-33/h1-17H
InChIKeyBUEOTKWMGUQBTI-UHFFFAOYSA-N
XLogP8.84
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline?
The IUPAC name of 3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline (CID 135215020) is 3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline.
What is the SMILES notation for 3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline?
The canonical SMILES for 3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline is Fc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)Oc3nc5ccccc5nc3O4)c3ccccc23)c(F)n1.
What is the InChIKey of 3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline?
The InChIKey is BUEOTKWMGUQBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17F2N3O2/c34-28-16-14-23(31(35)38-28)30-21-9-3-1-7-19(21)29(20-8-2-4-10-22(20)30)18-13-15-26-27(17-18)40-33-32(39-26)36-24-11-5-6-12-25(24)37-33/h1-17H.
What are the key properties of 3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline?
3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline has a molecular weight of 525.51 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(2,6-difluoro-3-pyridinyl)anthracen-9-yl]-[1,4]benzodioxino[3,2-b]quinoxaline is sourced from PubChem (CID 135215020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).