chrysene-1,2,3-tricarbaldehyde

C21H12O3 — CID 141144423

IUPACchrysene-1,2,3-tricarbaldehyde
SMILESO=Cc1cc2c(ccc3c4ccccc4ccc23)c(C=O)c1C=O
InChIInChI=1S/C21H12O3/c22-10-14-9-19-17-6-5-13-3-1-2-4-15(13)16(17)7-8-18(19)21(12-24)20(14)11-23/h1-12H
InChIKeyRCHSXLBLDDOENE-UHFFFAOYSA-N
MW312.32 g/mol
LogP4.58
Rot. Bonds3

About chrysene-1,2,3-tricarbaldehyde

chrysene-1,2,3-tricarbaldehyde (PubChem CID 141144423) has the molecular formula C21H12O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is chrysene-1,2,3-tricarbaldehyde.

Molecular Properties

Compound Namechrysene-1,2,3-tricarbaldehyde
PubChem CID141144423
Molecular FormulaC21H12O3
Molecular Weight312.32 g/mol
Exact Mass312.08
IUPAC Namechrysene-1,2,3-tricarbaldehyde
SMILESO=Cc1cc2c(ccc3c4ccccc4ccc23)c(C=O)c1C=O
InChIInChI=1S/C21H12O3/c22-10-14-9-19-17-6-5-13-3-1-2-4-15(13)16(17)7-8-18(19)21(12-24)20(14)11-23/h1-12H
InChIKeyRCHSXLBLDDOENE-UHFFFAOYSA-N
XLogP4.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chrysene-1,2,3-tricarbaldehyde?
The IUPAC name of chrysene-1,2,3-tricarbaldehyde (CID 141144423) is chrysene-1,2,3-tricarbaldehyde.
What is the SMILES notation for chrysene-1,2,3-tricarbaldehyde?
The canonical SMILES for chrysene-1,2,3-tricarbaldehyde is O=Cc1cc2c(ccc3c4ccccc4ccc23)c(C=O)c1C=O.
What is the InChIKey of chrysene-1,2,3-tricarbaldehyde?
The InChIKey is RCHSXLBLDDOENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O3/c22-10-14-9-19-17-6-5-13-3-1-2-4-15(13)16(17)7-8-18(19)21(12-24)20(14)11-23/h1-12H.
What are the key properties of chrysene-1,2,3-tricarbaldehyde?
chrysene-1,2,3-tricarbaldehyde has a molecular weight of 312.32 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene-1,2,3-tricarbaldehyde is sourced from PubChem (CID 141144423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).