2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C48H40Cl2N6O5 — CID 90846172

About 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 90846172) has the molecular formula C48H40Cl2N6O5 and a molecular weight of 851.79 g/mol. Its IUPAC name is 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
• PubChem CID: 90846172
• Molecular Formula: C48H40Cl2N6O5
• Molecular Weight: 851.79 g/mol
• Exact Mass: 850.24
• IUPAC Name: 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
• SMILES: O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c(CNC(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CNC(Cc3ccccn3)Cc3ccccn3)c(O)c(Cl)cc12
• InChI: InChI=1S/C48H40Cl2N6O5/c49-41-25-37-43(35-15-1-2-16-36(35)48(59)60)38-26-42(50)45(58)40(28-56-34(23-31-13-5-9-19-53-31)24-32-14-6-10-20-54-32)47(38)61-46(37)39(44(41)57)27-55-33(21-29-11-3-7-17-51-29)22-30-12-4-8-18-52-30/h1-20,25-26,33-34,55-57H,21-24,27-28H2,(H,59,60)
• InChIKey: WIFGKRKFNNTBPO-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 163.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.79
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The IUPAC name of 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 90846172) is 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

What is the SMILES notation for 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The canonical SMILES for 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)c(CNC(Cc3ccccn3)Cc3ccccn3)c-2oc2c(CNC(Cc3ccccn3)Cc3ccccn3)c(O)c(Cl)cc12.

What is the InChIKey of 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The InChIKey is WIFGKRKFNNTBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40Cl2N6O5/c49-41-25-37-43(35-15-1-2-16-36(35)48(59)60)38-26-42(50)45(58)40(28-56-34(23-31-13-5-9-19-53-31)24-32-14-6-10-20-54-32)47(38)61-46(37)39(44(41)57)27-55-33(21-29-11-3-7-17-51-29)22-30-12-4-8-18-52-30/h1-20,25-26,33-34,55-57H,21-24,27-28H2,(H,59,60).

What are the key properties of 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 851.79 g/mol, XLogP of 8.74, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 90846172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).