5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid

C52H31ClN2O7 — CID 142079921

About 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid

5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid (PubChem CID 142079921) has the molecular formula C52H31ClN2O7 and a molecular weight of 831.28 g/mol. Its IUPAC name is 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid.

Molecular Properties

• Compound Name: 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid
• PubChem CID: 142079921
• Molecular Formula: C52H31ClN2O7
• Molecular Weight: 831.28 g/mol
• Exact Mass: 830.18
• IUPAC Name: 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid
• SMILES: Cc1c(C(=O)O)cc(Cl)c(C(=O)O)c1-c1c2cc(-c3ccc4ccccc4c3)c(=O)c(-c3ccccn3)c-2oc2c(-c3ccccn3)c(O)c(-c3ccc4ccccc4c3)cc12
• InChI: InChI=1S/C52H31ClN2O7/c1-27-34(51(58)59)26-39(53)44(52(60)61)42(27)43-37-24-35(32-18-16-28-10-2-4-12-30(28)22-32)47(56)45(40-14-6-8-20-54-40)49(37)62-50-38(43)25-36(48(57)46(50)41-15-7-9-21-55-41)33-19-17-29-11-3-5-13-31(29)23-33/h2-26,56H,1H3,(H,58,59)(H,60,61)
• InChIKey: YVLJDCWQZGQUPI-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 150.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.28
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid?

The IUPAC name of 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid (CID 142079921) is 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid.

What is the SMILES notation for 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid?

The canonical SMILES for 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid is Cc1c(C(=O)O)cc(Cl)c(C(=O)O)c1-c1c2cc(-c3ccc4ccccc4c3)c(=O)c(-c3ccccn3)c-2oc2c(-c3ccccn3)c(O)c(-c3ccc4ccccc4c3)cc12.

What is the InChIKey of 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid?

The InChIKey is YVLJDCWQZGQUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31ClN2O7/c1-27-34(51(58)59)26-39(53)44(52(60)61)42(27)43-37-24-35(32-18-16-28-10-2-4-12-30(28)22-32)47(56)45(40-14-6-8-20-54-40)49(37)62-50-38(43)25-36(48(57)46(50)41-15-7-9-21-55-41)33-19-17-29-11-3-5-13-31(29)23-33/h2-26,56H,1H3,(H,58,59)(H,60,61).

What are the key properties of 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid?

5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid has a molecular weight of 831.28 g/mol, XLogP of 12.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)-2-methylterephthalic acid is sourced from PubChem (CID 142079921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).