2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)benzoic acid

C51H30Cl2N2O7 — CID 135829724

About 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)benzoic acid

2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)benzoic acid (PubChem CID 135829724) has the molecular formula C51H30Cl2N2O7 and a molecular weight of 853.71 g/mol. Its IUPAC name is 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)benzoic acid
• PubChem CID: 135829724
• Molecular Formula: C51H30Cl2N2O7
• Molecular Weight: 853.71 g/mol
• Exact Mass: 852.14
• IUPAC Name: 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)benzoic acid
• SMILES: O=C(O)c1cc(Cl)c(C(O)O)c(-c2c3cc(-c4ccc5ccccc5c4)c(=O)c(-c4ccccn4)c-3oc3c(-c4ccccn4)c(O)c(-c4ccc5ccccc5c4)cc23)c1Cl
• InChI: InChI=1S/C51H30Cl2N2O7/c52-37-25-36(50(58)59)45(53)44(41(37)51(60)61)40-34-23-32(30-17-15-26-9-1-3-11-28(26)21-30)46(56)42(38-13-5-7-19-54-38)48(34)62-49-35(40)24-33(47(57)43(49)39-14-6-8-20-55-39)31-18-16-27-10-2-4-12-29(27)22-31/h1-25,51,56,60-61H,(H,58,59)
• InChIKey: SNOWVIVMCPDEGV-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 153.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.71
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)benzoic acid (CID 135829724) is 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)benzoic acid.

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

The canonical SMILES for 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)benzoic acid is O=C(O)c1cc(Cl)c(C(O)O)c(-c2c3cc(-c4ccc5ccccc5c4)c(=O)c(-c4ccccn4)c-3oc3c(-c4ccccn4)c(O)c(-c4ccc5ccccc5c4)cc23)c1Cl.

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

The InChIKey is SNOWVIVMCPDEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30Cl2N2O7/c52-37-25-36(50(58)59)45(53)44(41(37)51(60)61)40-34-23-32(30-17-15-26-9-1-3-11-28(26)21-30)46(56)42(38-13-5-7-19-54-38)48(34)62-49-35(40)24-33(47(57)43(49)39-14-6-8-20-55-39)31-18-16-27-10-2-4-12-29(27)22-31/h1-25,51,56,60-61H,(H,58,59).

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

2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)benzoic acid has a molecular weight of 853.71 g/mol, XLogP of 12.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)benzoic acid is sourced from PubChem (CID 135829724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).