9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde

C27H20O2 — CID 176830338

IUPAC9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde
SMILESO=Cc1ccc2cccc3c2c1C1(CC3)CCc2cccc3ccc(C=O)c1c23
InChIInChI=1S/C27H20O2/c28-15-21-9-7-17-3-1-5-19-11-13-27(25(21)23(17)19)14-12-20-6-2-4-18-8-10-22(16-29)26(27)24(18)20/h1-10,15-16H,11-14H2
InChIKeyLMWSNPCLQYBDDU-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.80
Rot. Bonds2

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

9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde (PubChem CID 176830338) has the molecular formula C27H20O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde.

Molecular Properties

Compound Name9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde
PubChem CID176830338
Molecular FormulaC27H20O2
Molecular Weight376.46 g/mol
Exact Mass376.15
IUPAC Name9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde
SMILESO=Cc1ccc2cccc3c2c1C1(CC3)CCc2cccc3ccc(C=O)c1c23
InChIInChI=1S/C27H20O2/c28-15-21-9-7-17-3-1-5-19-11-13-27(25(21)23(17)19)14-12-20-6-2-4-18-8-10-22(16-29)26(27)24(18)20/h1-10,15-16H,11-14H2
InChIKeyLMWSNPCLQYBDDU-UHFFFAOYSA-N
XLogP5.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9'-spirobi[7,8-dihydrophenalene]-1,1'-diamine
CID 176830353
9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid
CID 176830387
1,2-dihydroacenaphthylene
CID 161018660
1,2-dihydroacenaphthylene;dioxotitanium
CID 175288385
bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbaldehyde
CID 10855492
1,2-dihydroacenaphthylen-3-amine;hydrobromide
CID 158935493
1,2-dihydroacenaphthylene;perylene
CID 157201241
8-bromonaphthalene-1-carbaldehyde
CID 13067255
8-fluoro-8-methyl-6,7-dihydro-5H-naphthalene-1-carbaldehyde
CID 84719917
1,2-dihydroacenaphthylene-3-sulfonyl chloride
CID 121008066
potassium 1,2-dihydroacenaphthylene-3-sulfonate
CID 146050724
7-hydroxy-8-methylnaphthalene-1-carbaldehyde
CID 176847808

Frequently Asked Questions

What is the IUPAC name of 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde?
The IUPAC name of 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde (CID 176830338) is 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde.
What is the SMILES notation for 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde?
The canonical SMILES for 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde is O=Cc1ccc2cccc3c2c1C1(CC3)CCc2cccc3ccc(C=O)c1c23.
What is the InChIKey of 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde?
The InChIKey is LMWSNPCLQYBDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O2/c28-15-21-9-7-17-3-1-5-19-11-13-27(25(21)23(17)19)14-12-20-6-2-4-18-8-10-22(16-29)26(27)24(18)20/h1-10,15-16H,11-14H2.
What are the key properties of 9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde?
9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarbaldehyde has a molecular weight of 376.46 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 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'-dicarbaldehyde is sourced from PubChem (CID 176830338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).