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

C44H30Cl2F4N4O5S2 — CID 102150211

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

2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 102150211) has the molecular formula C44H30Cl2F4N4O5S2 and a molecular weight of 905.78 g/mol. Its IUPAC name is 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
• PubChem CID: 102150211
• Molecular Formula: C44H30Cl2F4N4O5S2
• Molecular Weight: 905.78 g/mol
• Exact Mass: 904.10
• IUPAC Name: 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
• SMILES: O=C(O)c1c(F)c(F)c(F)c(F)c1-c1c2cc(Cl)c(=O)c(CN(Cc3ccccn3)Cc3cccs3)c-2oc2c(CN(Cc3ccccn3)Cc3cccs3)c(O)c(Cl)cc12
• InChI: InChI=1S/C44H30Cl2F4N4O5S2/c45-31-15-27-33(34-35(44(57)58)37(48)39(50)38(49)36(34)47)28-16-32(46)41(56)30(22-54(20-26-10-6-14-61-26)18-24-8-2-4-12-52-24)43(28)59-42(27)29(40(31)55)21-53(19-25-9-5-13-60-25)17-23-7-1-3-11-51-23/h1-16,55H,17-22H2,(H,57,58)
• InChIKey: PEDLVSWTJGZTEK-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 120.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.78
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?

The IUPAC name of 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid (CID 102150211) is 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid.

What is the SMILES notation for 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?

The canonical SMILES for 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-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)Cc3cccs3)c-2oc2c(CN(Cc3ccccn3)Cc3cccs3)c(O)c(Cl)cc12.

What is the InChIKey of 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?

The InChIKey is PEDLVSWTJGZTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30Cl2F4N4O5S2/c45-31-15-27-33(34-35(44(57)58)37(48)39(50)38(49)36(34)47)28-16-32(46)41(56)30(22-54(20-26-10-6-14-61-26)18-24-8-2-4-12-52-24)43(28)59-42(27)29(40(31)55)21-53(19-25-9-5-13-60-25)17-23-7-1-3-11-51-23/h1-16,55H,17-22H2,(H,57,58).

What are the key properties of 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid?

2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 905.78 g/mol, XLogP of 11.15, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,7-dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 102150211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).