9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid

C27H20O4 — CID 176830387

IUPAC9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid
SMILESO=C(O)c1ccc2cccc3c2c1C1(CC3)CCc2cccc3ccc(C(=O)O)c1c23
InChIInChI=1S/C27H20O4/c28-25(29)19-9-7-15-3-1-5-17-11-13-27(23(19)21(15)17)14-12-18-6-2-4-16-8-10-20(26(30)31)24(27)22(16)18/h1-10H,11-14H2,(H,28,29)(H,30,31)
InChIKeyAFBZKEJVFFLGJK-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.57
Rot. Bonds2

About 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid

9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid (PubChem CID 176830387) has the molecular formula C27H20O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid.

Molecular Properties

Compound Name9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid
PubChem CID176830387
Molecular FormulaC27H20O4
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid
SMILESO=C(O)c1ccc2cccc3c2c1C1(CC3)CCc2cccc3ccc(C(=O)O)c1c23
InChIInChI=1S/C27H20O4/c28-25(29)19-9-7-15-3-1-5-17-11-13-27(23(19)21(15)17)14-12-18-6-2-4-16-8-10-20(26(30)31)24(27)22(16)18/h1-10H,11-14H2,(H,28,29)(H,30,31)
InChIKeyAFBZKEJVFFLGJK-UHFFFAOYSA-N
XLogP5.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic 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

9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde
CID 176830338
9,9'-spirobi[7,8-dihydrophenalene]-1,1'-diamine
CID 176830353
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
1,2-dihydroacenaphthylene
CID 161018660
1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid
CID 88821671
1,8-dimethylnaphthalene-2-carboxylic acid
CID 115057529
coronene;phthalic acid
CID 174757958
naphthalene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160598160
9H-phenalene-1-carboxylic acid
CID 18755217
1,2-dihydroacenaphthylene;dioxotitanium
CID 175288385

Frequently Asked Questions

What is the IUPAC name of 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid?
The IUPAC name of 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid (CID 176830387) is 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid.
What is the SMILES notation for 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid?
The canonical SMILES for 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid is O=C(O)c1ccc2cccc3c2c1C1(CC3)CCc2cccc3ccc(C(=O)O)c1c23.
What is the InChIKey of 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid?
The InChIKey is AFBZKEJVFFLGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O4/c28-25(29)19-9-7-15-3-1-5-17-11-13-27(23(19)21(15)17)14-12-18-6-2-4-16-8-10-20(26(30)31)24(27)22(16)18/h1-10H,11-14H2,(H,28,29)(H,30,31).
What are the key properties of 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid?
9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 5.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid is sourced from PubChem (CID 176830387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).