5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid

C30H18O8 — CID 102105468

IUPAC5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc3cc4cc(-c5cc(C(=O)O)cc(C(=O)O)c5)ccc4cc3c2)c1
InChIInChI=1S/C30H18O8/c31-27(32)23-9-21(10-24(13-23)28(33)34)17-3-1-15-5-20-8-18(4-2-16(20)6-19(15)7-17)22-11-25(29(35)36)14-26(12-22)30(37)38/h1-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyJZTROIVBMQRJPY-UHFFFAOYSA-N
MW506.47 g/mol
LogP6.12
Rot. Bonds6

About 5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid

5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 102105468) has the molecular formula C30H18O8 and a molecular weight of 506.47 g/mol. Its IUPAC name is 5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID102105468
Molecular FormulaC30H18O8
Molecular Weight506.47 g/mol
Exact Mass506.10
IUPAC Name5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc3cc4cc(-c5cc(C(=O)O)cc(C(=O)O)c5)ccc4cc3c2)c1
InChIInChI=1S/C30H18O8/c31-27(32)23-9-21(10-24(13-23)28(33)34)17-3-1-15-5-20-8-18(4-2-16(20)6-19(15)7-17)22-11-25(29(35)36)14-26(12-22)30(37)38/h1-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyJZTROIVBMQRJPY-UHFFFAOYSA-N
XLogP6.12
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid
CID 132571494
6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
CID 175448774
3-chloro-5-naphthalen-2-ylbenzoic acid
CID 53226810
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
6-methylazulene-2-carboxylic acid
CID 57055895
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
CID 139949356
4-[7-(2,6-dicarboxy-4-pyridinyl)naphthalen-2-yl]pyridine-2,6-dicarboxylic acid
CID 102140939
5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
CID 71093182
5-[7-(3,5-dicarboxyphenyl)-9H-fluoren-2-yl]benzene-1,3-dicarboxylic acid
CID 102202263
5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 132581806
hexacene-2-carboxylic acid
CID 87430666

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid (CID 102105468) is 5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2ccc3cc4cc(-c5cc(C(=O)O)cc(C(=O)O)c5)ccc4cc3c2)c1.
What is the InChIKey of 5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is JZTROIVBMQRJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O8/c31-27(32)23-9-21(10-24(13-23)28(33)34)17-3-1-15-5-20-8-18(4-2-16(20)6-19(15)7-17)22-11-25(29(35)36)14-26(12-22)30(37)38/h1-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid?
5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 506.47 g/mol, XLogP of 6.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 102105468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).