2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C46H36F2N6O5 — CID 101483565

IUPAC2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(F)c(=O)c(CN(Cc3ccncc3)Cc3ccncc3)c-2oc2c(CN(Cc3ccncc3)Cc3ccncc3)c(O)c(F)cc12
InChIInChI=1S/C46H36F2N6O5/c47-39-21-35-41(33-3-1-2-4-34(33)46(57)58)36-22-40(48)43(56)38(28-54(25-31-9-17-51-18-10-31)26-32-11-19-52-20-12-32)45(36)59-44(35)37(42(39)55)27-53(23-29-5-13-49-14-6-29)24-30-7-15-50-16-8-30/h1-22,55H,23-28H2,(H,57,58)
InChIKeyRVQHUZLYGLRTRQ-UHFFFAOYSA-N
MW790.83 g/mol
LogP8.23
Rot. Bonds14

About 2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 101483565) has the molecular formula C46H36F2N6O5 and a molecular weight of 790.83 g/mol. Its IUPAC name is 2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID101483565
Molecular FormulaC46H36F2N6O5
Molecular Weight790.83 g/mol
Exact Mass790.27
IUPAC Name2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(F)c(=O)c(CN(Cc3ccncc3)Cc3ccncc3)c-2oc2c(CN(Cc3ccncc3)Cc3ccncc3)c(O)c(F)cc12
InChIInChI=1S/C46H36F2N6O5/c47-39-21-35-41(33-3-1-2-4-34(33)46(57)58)36-22-40(48)43(56)38(28-54(25-31-9-17-51-18-10-31)26-32-11-19-52-20-12-32)45(36)59-44(35)37(42(39)55)27-53(23-29-5-13-49-14-6-29)24-30-7-15-50-16-8-30/h1-22,55H,23-28H2,(H,57,58)
InChIKeyRVQHUZLYGLRTRQ-UHFFFAOYSA-N
XLogP8.23
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.83
LogP ≤ 58.23
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'}

Analyze 2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 101483565) is 2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc(F)c(=O)c(CN(Cc3ccncc3)Cc3ccncc3)c-2oc2c(CN(Cc3ccncc3)Cc3ccncc3)c(O)c(F)cc12.
What is the InChIKey of 2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is RVQHUZLYGLRTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36F2N6O5/c47-39-21-35-41(33-3-1-2-4-34(33)46(57)58)36-22-40(48)43(56)38(28-54(25-31-9-17-51-18-10-31)26-32-11-19-52-20-12-32)45(36)59-44(35)37(42(39)55)27-53(23-29-5-13-49-14-6-29)24-30-7-15-50-16-8-30/h1-22,55H,23-28H2,(H,57,58).
What are the key properties of 2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 790.83 g/mol, XLogP of 8.23, 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-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 101483565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).