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

C51H28Cl2N2O7 — CID 135433367

IUPAC2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid
SMILESO=C(O)c1cc(Cl)c(C(=O)O)c(-c2c3cc(-c4ccc5ccccc5c4)c(=O)c(-c4ccccn4)c-3oc3c(-c4ccccn4)c(O)c(-c4ccc5ccccc5c4)cc23)c1Cl
InChIInChI=1S/C51H28Cl2N2O7/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/h1-25,56H,(H,58,59)(H,60,61)
InChIKeyGANRPNWBXBYBGM-UHFFFAOYSA-N
MW851.70 g/mol
LogP12.74
Rot. Bonds7

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

2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid (PubChem CID 135433367) has the molecular formula C51H28Cl2N2O7 and a molecular weight of 851.70 g/mol. Its IUPAC name is 2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid
PubChem CID135433367
Molecular FormulaC51H28Cl2N2O7
Molecular Weight851.70 g/mol
Exact Mass850.13
IUPAC Name2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid
SMILESO=C(O)c1cc(Cl)c(C(=O)O)c(-c2c3cc(-c4ccc5ccccc5c4)c(=O)c(-c4ccccn4)c-3oc3c(-c4ccccn4)c(O)c(-c4ccc5ccccc5c4)cc23)c1Cl
InChIInChI=1S/C51H28Cl2N2O7/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/h1-25,56H,(H,58,59)(H,60,61)
InChIKeyGANRPNWBXBYBGM-UHFFFAOYSA-N
XLogP12.74
TPSA150.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.70
LogP ≤ 512.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid?
The IUPAC name of 2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid (CID 135433367) is 2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid.
What is the SMILES notation for 2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid?
The canonical SMILES for 2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic 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-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid?
The InChIKey is GANRPNWBXBYBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28Cl2N2O7/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/h1-25,56H,(H,58,59)(H,60,61).
What are the key properties of 2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid?
2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid has a molecular weight of 851.70 g/mol, XLogP of 12.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(3-hydroxy-2,7-dinaphthalen-2-yl-6-oxo-4,5-dipyridin-2-ylxanthen-9-yl)terephthalic acid is sourced from PubChem (CID 135433367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).