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

C46H36Cl2N6O5 — CID 4250764

IUPAC2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(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
LogP9.26
Rot. Bonds14

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

2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 4250764) 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)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID4250764
Molecular FormulaC46H36Cl2N6O5
Molecular Weight823.74 g/mol
Exact Mass822.21
IUPAC Name2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c(CN(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CN(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
XLogP9.26
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.74
LogP ≤ 59.26
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]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 4250764) is 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic 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]benzoic acid?
The canonical SMILES for 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-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]benzoic acid?
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)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 823.74 g/mol, XLogP of 9.26, 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]benzoic acid is sourced from PubChem (CID 4250764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).