1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione

C36H30N6O6 — CID 102295262

IUPAC1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione
SMILESO=C1c2cccc(OCc3cn(CC(O)c4ccccc4)nn3)c2C(=O)c2c(OCc3cn(CC(O)c4ccccc4)nn3)cccc21
InChIInChI=1S/C36H30N6O6/c43-29(23-9-3-1-4-10-23)19-41-17-25(37-39-41)21-47-31-15-7-13-27-33(31)36(46)34-28(35(27)45)14-8-16-32(34)48-22-26-18-42(40-38-26)20-30(44)24-11-5-2-6-12-24/h1-18,29-30,43-44H,19-22H2
InChIKeyBZBUQKHOUATVBH-UHFFFAOYSA-N
MW642.67 g/mol
LogP4.27
Rot. Bonds12

About 1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione

1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione (PubChem CID 102295262) has the molecular formula C36H30N6O6 and a molecular weight of 642.67 g/mol. Its IUPAC name is 1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione
PubChem CID102295262
Molecular FormulaC36H30N6O6
Molecular Weight642.67 g/mol
Exact Mass642.22
IUPAC Name1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione
SMILESO=C1c2cccc(OCc3cn(CC(O)c4ccccc4)nn3)c2C(=O)c2c(OCc3cn(CC(O)c4ccccc4)nn3)cccc21
InChIInChI=1S/C36H30N6O6/c43-29(23-9-3-1-4-10-23)19-41-17-25(37-39-41)21-47-31-15-7-13-27-33(31)36(46)34-28(35(27)45)14-8-16-32(34)48-22-26-18-42(40-38-26)20-30(44)24-11-5-2-6-12-24/h1-18,29-30,43-44H,19-22H2
InChIKeyBZBUQKHOUATVBH-UHFFFAOYSA-N
XLogP4.27
TPSA154.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione?
The IUPAC name of 1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione (CID 102295262) is 1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione?
The canonical SMILES for 1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione is O=C1c2cccc(OCc3cn(CC(O)c4ccccc4)nn3)c2C(=O)c2c(OCc3cn(CC(O)c4ccccc4)nn3)cccc21.
What is the InChIKey of 1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione?
The InChIKey is BZBUQKHOUATVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6O6/c43-29(23-9-3-1-4-10-23)19-41-17-25(37-39-41)21-47-31-15-7-13-27-33(31)36(46)34-28(35(27)45)14-8-16-32(34)48-22-26-18-42(40-38-26)20-30(44)24-11-5-2-6-12-24/h1-18,29-30,43-44H,19-22H2.
What are the key properties of 1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione?
1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione has a molecular weight of 642.67 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]methoxy]anthracene-9,10-dione is sourced from PubChem (CID 102295262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).