7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid

C26H16O4 — CID 141049159

IUPAC7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid
SMILESO=C(O)c1cc2cccc(C(=O)O)c2cc1C#Cc1ccccc1-c1ccccc1
InChIInChI=1S/C26H16O4/c27-25(28)22-12-6-10-19-16-24(26(29)30)20(15-23(19)22)14-13-18-9-4-5-11-21(18)17-7-2-1-3-8-17/h1-12,15-16H,(H,27,28)(H,29,30)
InChIKeyYGBAFYXMEIEZCD-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.30
Rot. Bonds3

About 7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid

7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid (PubChem CID 141049159) has the molecular formula C26H16O4 and a molecular weight of 392.41 g/mol. Its IUPAC name is 7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid.

Molecular Properties

Compound Name7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid
PubChem CID141049159
Molecular FormulaC26H16O4
Molecular Weight392.41 g/mol
Exact Mass392.10
IUPAC Name7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid
SMILESO=C(O)c1cc2cccc(C(=O)O)c2cc1C#Cc1ccccc1-c1ccccc1
InChIInChI=1S/C26H16O4/c27-25(28)22-12-6-10-19-16-24(26(29)30)20(15-23(19)22)14-13-18-9-4-5-11-21(18)17-7-2-1-3-8-17/h1-12,15-16H,(H,27,28)(H,29,30)
InChIKeyYGBAFYXMEIEZCD-UHFFFAOYSA-N
XLogP5.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-ethynylnaphthalene-1,6-dicarboxylic acid
CID 22140191
anthracene;3-phenylphthalic acid
CID 161382372
9-[4-[2-(2-phenylphenyl)ethynyl]phenyl]phenanthrene
CID 59629281
6,7-difluoronaphthalene-1-carboxylic acid
CID 10856682
5-iodoanthracene-1-carboxylic acid
CID 139609518
2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid
CID 22140305
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
2-[2-(2-phenylphenyl)ethynyl]phenol
CID 166448690
acetylene;2-phenylbenzoic acid
CID 67726329
6-cyanonaphthalene-1-carboxylic acid
CID 22622245
6-ethynylnaphthalene-1-carboxylic acid
CID 22338976

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid?
The IUPAC name of 7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid (CID 141049159) is 7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid.
What is the SMILES notation for 7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid?
The canonical SMILES for 7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid is O=C(O)c1cc2cccc(C(=O)O)c2cc1C#Cc1ccccc1-c1ccccc1.
What is the InChIKey of 7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid?
The InChIKey is YGBAFYXMEIEZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O4/c27-25(28)22-12-6-10-19-16-24(26(29)30)20(15-23(19)22)14-13-18-9-4-5-11-21(18)17-7-2-1-3-8-17/h1-12,15-16H,(H,27,28)(H,29,30).
What are the key properties of 7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid?
7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid is sourced from PubChem (CID 141049159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).