2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate

C46H36Cl2N6O5 — CID 4250763

IUPAC2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Cl)c(=O)c(C[NH+](Cc3ccccn3)Cc3ccccn3)c-2oc2c(C[NH+](Cc3ccccn3)Cc3ccccn3)c([O-])c(Cl)cc12
InChIInChI=1S/C46H36Cl2N6O5/c47-39-21-35-41(33-15-1-2-16-34(33)46(57)58)36-22-40(48)43(56)38(28-54(25-31-13-5-9-19-51-31)26-32-14-6-10-20-52-32)45(36)59-44(35)37(42(39)55)27-53(23-29-11-3-7-17-49-29)24-30-12-4-8-18-50-30/h1-22,55H,23-28H2,(H,57,58)
InChIKeyNKEYRLVORYSIBB-UHFFFAOYSA-N
MW823.74 g/mol
LogP4.46
Rot. Bonds14

About 2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate

2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate (PubChem CID 4250763) has the molecular formula C46H36Cl2N6O5 and a molecular weight of 823.74 g/mol. Its IUPAC name is 2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate
PubChem CID4250763
Molecular FormulaC46H36Cl2N6O5
Molecular Weight823.74 g/mol
Exact Mass822.21
IUPAC Name2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Cl)c(=O)c(C[NH+](Cc3ccccn3)Cc3ccccn3)c-2oc2c(C[NH+](Cc3ccccn3)Cc3ccccn3)c([O-])c(Cl)cc12
InChIInChI=1S/C46H36Cl2N6O5/c47-39-21-35-41(33-15-1-2-16-34(33)46(57)58)36-22-40(48)43(56)38(28-54(25-31-13-5-9-19-51-31)26-32-14-6-10-20-52-32)45(36)59-44(35)37(42(39)55)27-53(23-29-11-3-7-17-49-29)24-30-12-4-8-18-50-30/h1-22,55H,23-28H2,(H,57,58)
InChIKeyNKEYRLVORYSIBB-UHFFFAOYSA-N
XLogP4.46
TPSA153.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500823.74
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate?
The IUPAC name of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate (CID 4250763) is 2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate.
What is the SMILES notation for 2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate?
The canonical SMILES for 2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate is O=C([O-])c1ccccc1-c1c2cc(Cl)c(=O)c(C[NH+](Cc3ccccn3)Cc3ccccn3)c-2oc2c(C[NH+](Cc3ccccn3)Cc3ccccn3)c([O-])c(Cl)cc12.
What is the InChIKey of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate?
The InChIKey is NKEYRLVORYSIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36Cl2N6O5/c47-39-21-35-41(33-15-1-2-16-34(33)46(57)58)36-22-40(48)43(56)38(28-54(25-31-13-5-9-19-51-31)26-32-14-6-10-20-52-32)45(36)59-44(35)37(42(39)55)27-53(23-29-11-3-7-17-49-29)24-30-12-4-8-18-50-30/h1-22,55H,23-28H2,(H,57,58).
What are the key properties of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate?
2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate has a molecular weight of 823.74 g/mol, XLogP of 4.46, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate is sourced from PubChem (CID 4250763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).