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

C43H24Cl2N2O7 — CID 9896899

IUPAC2,5-dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid
SMILESC1=CC=C(C=C1)C2=CC3=C(C4=CC(=C(C(=C4OC3=C(C2=O)C5=CN=CC=C5)C6=CN=CC=C6)O)C7=CC=CC=C7)C8=C(C(=CC(=C8C(=O)O)Cl)C(=O)O)Cl
InChIInChI=1S/C43H24Cl2N2O7/c44-31-19-30(42(50)51)37(45)36(35(31)43(52)53)34-28-17-26(22-9-3-1-4-10-22)38(48)32(24-13-7-15-46-20-24)40(28)54-41-29(34)18-27(23-11-5-2-6-12-23)39(49)33(41)25-14-8-16-47-21-25/h1-21,48H,(H,50,51)(H,52,53)
InChIKeyFCWZALZRTCULMY-UHFFFAOYSA-N
MW751.60 g/mol
LogP7.60
Rot. Bonds7

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

2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid (PubChem CID 9896899) has the molecular formula C43H24Cl2N2O7 and a molecular weight of 751.60 g/mol. Its IUPAC name is 2,5-dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid.

Molecular Properties

Compound Name2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid
PubChem CID9896899
Molecular FormulaC43H24Cl2N2O7
Molecular Weight751.60 g/mol
Exact Mass750.10
IUPAC Name2,5-dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid
SMILESC1=CC=C(C=C1)C2=CC3=C(C4=CC(=C(C(=C4OC3=C(C2=O)C5=CN=CC=C5)C6=CN=CC=C6)O)C7=CC=CC=C7)C8=C(C(=CC(=C8C(=O)O)Cl)C(=O)O)Cl
InChIInChI=1S/C43H24Cl2N2O7/c44-31-19-30(42(50)51)37(45)36(35(31)43(52)53)34-28-17-26(22-9-3-1-4-10-22)38(48)32(24-13-7-15-46-20-24)40(28)54-41-29(34)18-27(23-11-5-2-6-12-23)39(49)33(41)25-14-8-16-47-21-25/h1-21,48H,(H,50,51)(H,52,53)
InChIKeyFCWZALZRTCULMY-UHFFFAOYSA-N
XLogP7.60
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity1550

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.60
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Zinpyr1;Zinpyr 1
CID 4250764
2,5-Dichloro-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]terephthalic acid
CID 9917926
2,5-Dichloro-4-(dihydroxymethyl)-3-[6-fluoro-9-hydroxy-8-(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]benzoic acid
CID 20648413
2-[[3-Chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyridin-4-ylbutan-2-yl)phenoxy]methyl]-5-methoxybenzoic acid
CID 90877375
2,5-Dichloro-3-[[6-fluoro-5-hydroxy-8-(2-methylphenyl)-9-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]methyl]terephthalic acid
CID 136115721
12-(2,5-Dichloro-3-methylphenyl)-6-fluoro-9-hydroxy-8-(2-methylphenyl)-10-pyridin-3-ylbenzo[a]xanthen-5-one
CID 142079922
7-Hydroxy-8-{[(2s)-2-pyridin-3-ylpiperidin-1-yl]methyl}-3-(4-chlorophenyl)-2h-chromen-2-one
CID 93791470
4,7-Dichloro-6'-fluoro-5',9'-dihydroxy-8'-(2-methylphenyl)-1-oxo-10'-pyridin-3-ylspiro[2-benzofuran-3,12'-benzo[a]xanthene]-5-carboxylic acid
CID 10122651
2,5-Dichloro-3-[9-hydroxy-8-(2-methylphenyl)-5-oxo-6,10-dipyridin-3-ylbenzo[a]xanthen-12-yl]terephthalic acid
CID 9853448
2,5-Dichloro-3-[3-hydroxy-6-oxo-2,7-di(quinolin-3-yl)xanthen-9-yl]terephthalic acid
CID 9961701
2,5-Dichloro-3-[9-hydroxy-6,8-bis(2-methylphenyl)-5-oxo-10-pyridin-3-ylbenzo[a]xanthen-12-yl]terephthalic acid
CID 9962132
2,5-Dichloro-4-(dihydroxymethyl)-3-(3-hydroxy-6-oxo-2,7-dipyridin-3-ylxanthen-9-yl)benzoic acid
CID 20648402

Frequently Asked Questions

What is the IUPAC name of 2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid?
The IUPAC name of 2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid (CID 9896899) is 2,5-dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid.
What is the SMILES notation for 2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid?
The canonical SMILES for 2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid is C1=CC=C(C=C1)C2=CC3=C(C4=CC(=C(C(=C4OC3=C(C2=O)C5=CN=CC=C5)C6=CN=CC=C6)O)C7=CC=CC=C7)C8=C(C(=CC(=C8C(=O)O)Cl)C(=O)O)Cl.
What is the InChIKey of 2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid?
The InChIKey is FCWZALZRTCULMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24Cl2N2O7/c44-31-19-30(42(50)51)37(45)36(35(31)43(52)53)34-28-17-26(22-9-3-1-4-10-22)38(48)32(24-13-7-15-46-20-24)40(28)54-41-29(34)18-27(23-11-5-2-6-12-23)39(49)33(41)25-14-8-16-47-21-25/h1-21,48H,(H,50,51)(H,52,53).
What are the key properties of 2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid?
2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid has a molecular weight of 751.60 g/mol, XLogP of 7.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-Dichloro-3-(3-hydroxy-6-oxo-2,7-diphenyl-4,5-dipyridin-3-ylxanthen-9-yl)terephthalic acid is sourced from PubChem (CID 9896899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).