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

C46H32Cl2F4N6O5 — CID 102150210

IUPAC2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-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(Cl)c(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(Cl)cc12
InChIInChI=1S/C46H32Cl2F4N6O5/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)
InChIKeyJRRMNVJBPLHYAY-UHFFFAOYSA-N
MW895.70 g/mol
LogP9.82
Rot. Bonds14

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

2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 102150210) has the molecular formula C46H32Cl2F4N6O5 and a molecular weight of 895.70 g/mol. Its IUPAC name is 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-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-dichloro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
PubChem CID102150210
Molecular FormulaC46H32Cl2F4N6O5
Molecular Weight895.70 g/mol
Exact Mass894.17
IUPAC Name2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-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(Cl)c(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(Cl)cc12
InChIInChI=1S/C46H32Cl2F4N6O5/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)
InChIKeyJRRMNVJBPLHYAY-UHFFFAOYSA-N
XLogP9.82
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.70
LogP ≤ 59.82
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'}

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Related Compounds

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2-[4-[[2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
CID 69295032
2-[4-[[2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4-fluorophenyl]iminomethyl]-7-chloro-3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl]benzoic acid
CID 136437544
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CID 90846172
ZP1_2,2-Dpa-dcf
CID 139115401
2-[4,5-Bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101483565
2-[4,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101732054
2-[5-[[2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4-fluoroanilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
CID 101732056

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-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-dichloro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid (CID 102150210) is 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-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-dichloro-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-dichloro-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(Cl)c(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(Cl)cc12.
What is the InChIKey of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is JRRMNVJBPLHYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32Cl2F4N6O5/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-dichloro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?
2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 895.70 g/mol, XLogP of 9.82, 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-dichloro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 102150210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).