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

C46H32F6N6O5 — CID 102150212

IUPAC2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1-c1c2cc(F)c(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(F)cc12
InChIInChI=1S/C46H32F6N6O5/c47-33-17-29-35(36-37(46(61)62)39(50)41(52)40(51)38(36)49)30-18-34(48)43(60)32(24-58(21-27-11-3-7-15-55-27)22-28-12-4-8-16-56-28)45(30)63-44(29)31(42(33)59)23-57(19-25-9-1-5-13-53-25)20-26-10-2-6-14-54-26/h1-18,59H,19-24H2,(H,61,62)
InChIKeyKOWZKMJXYLURTL-UHFFFAOYSA-N
MW862.79 g/mol
LogP8.79
Rot. Bonds14

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

2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 102150212) has the molecular formula C46H32F6N6O5 and a molecular weight of 862.79 g/mol. Its IUPAC name is 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
PubChem CID102150212
Molecular FormulaC46H32F6N6O5
Molecular Weight862.79 g/mol
Exact Mass862.23
IUPAC Name2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1-c1c2cc(F)c(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(F)cc12
InChIInChI=1S/C46H32F6N6O5/c47-33-17-29-35(36-37(46(61)62)39(50)41(52)40(51)38(36)49)30-18-34(48)43(60)32(24-58(21-27-11-3-7-15-55-27)22-28-12-4-8-16-56-28)45(30)63-44(29)31(42(33)59)23-57(19-25-9-1-5-13-53-25)20-26-10-2-6-14-54-26/h1-18,59H,19-24H2,(H,61,62)
InChIKeyKOWZKMJXYLURTL-UHFFFAOYSA-N
XLogP8.79
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.79
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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

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Related Compounds

4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid
CID 16218345
Zinpyr-1
CID 58780151
7-hydroxy-8-((4-methylpiperazin-1-yl)methyl)-3-(pyridin-2-yl)-2H-chromen-2-one
CID 5639055
ZnAF-1
CID 10281516
ZnAF-2F
CID 16218748
5-[2-[Bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 16218749
7-Hydroxy-8-{[(2s)-2-pyridin-3-ylpyridin-1-yl]methyl}-3-(4-fluorophenyl)-2h-chromen-2-one
CID 138756604
8-[(6-Fluoro-4-oxo-4h-chromen-3-yl)methyl]-7-hydroxy-3-(pyridin-2-yl)-2h-chromen-2-one
CID 168475173
Zinpyr1;Zinpyr 1
CID 4250764
2-[6-Hydroxy-3-oxo-4,5-bis-(quinolin-8-ylaminomethyl)-3h-xanthen-9-yl]benzoic acid
CID 58391945
2-[4,5-Bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate
CID 4250763
2-[7-Chloro-4-[[2-[(dipyridin-2-ylmethylamino)methyl]-4-fluoroanilino]methyl]-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
CID 69295024

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid (CID 102150212) is 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1-c1c2cc(F)c(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(F)cc12.
What is the InChIKey of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is KOWZKMJXYLURTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F6N6O5/c47-33-17-29-35(36-37(46(61)62)39(50)41(52)40(51)38(36)49)30-18-34(48)43(60)32(24-58(21-27-11-3-7-15-55-27)22-28-12-4-8-16-56-28)45(30)63-44(29)31(42(33)59)23-57(19-25-9-1-5-13-53-25)20-26-10-2-6-14-54-26/h1-18,59H,19-24H2,(H,61,62).
What are the key properties of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?
2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 862.79 g/mol, XLogP of 8.79, 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]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 102150212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).