2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C46H38N6O5 — CID 11366212

IUPAC2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccc(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)ccc12
InChIInChI=1S/C46H38N6O5/c53-41-19-17-37-43(35-15-1-2-16-36(35)46(55)56)38-18-20-42(54)40(30-52(27-33-13-5-9-23-49-33)28-34-14-6-10-24-50-34)45(38)57-44(37)39(41)29-51(25-31-11-3-7-21-47-31)26-32-12-4-8-22-48-32/h1-24,53H,25-30H2,(H,55,56)
InChIKeyWFUUDJHECFJLCM-UHFFFAOYSA-N
MW754.85 g/mol
LogP7.95
Rot. Bonds14

About 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 11366212) has the molecular formula C46H38N6O5 and a molecular weight of 754.85 g/mol. Its IUPAC name is 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID11366212
Molecular FormulaC46H38N6O5
Molecular Weight754.85 g/mol
Exact Mass754.29
IUPAC Name2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccc(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)ccc12
InChIInChI=1S/C46H38N6O5/c53-41-19-17-37-43(35-15-1-2-16-36(35)46(55)56)38-18-20-42(54)40(30-52(27-33-13-5-9-23-49-33)28-34-14-6-10-24-50-34)45(38)57-44(37)39(41)29-51(25-31-11-3-7-21-47-31)26-32-12-4-8-22-48-32/h1-24,53H,25-30H2,(H,55,56)
InChIKeyWFUUDJHECFJLCM-UHFFFAOYSA-N
XLogP7.95
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 11366212) is 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2ccc(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)ccc12.
What is the InChIKey of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is WFUUDJHECFJLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N6O5/c53-41-19-17-37-43(35-15-1-2-16-36(35)46(55)56)38-18-20-42(54)40(30-52(27-33-13-5-9-23-49-33)28-34-14-6-10-24-50-34)45(38)57-44(37)39(41)29-51(25-31-11-3-7-21-47-31)26-32-12-4-8-22-48-32/h1-24,53H,25-30H2,(H,55,56).
What are the key properties of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 754.85 g/mol, XLogP of 7.95, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 11366212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).