4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane

C25H25Br3O — CID 158185704

IUPAC4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane
SMILESBrc1ccc(Br)c2ccccc12.CC.CC.O=Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C11H7BrO.C10H6Br2.2C2H6/c12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;11-9-5-6-10(12)8-4-2-1-3-7(8)9;2*1-2/h1-7H;1-6H;2*1-2H3
InChIKeyFZCNGQRBQGOVHG-UHFFFAOYSA-N
MW581.19 g/mol
LogP9.83
Rot. Bonds1

About 4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane

4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane (PubChem CID 158185704) has the molecular formula C25H25Br3O and a molecular weight of 581.19 g/mol. Its IUPAC name is 4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane.

Molecular Properties

Compound Name4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane
PubChem CID158185704
Molecular FormulaC25H25Br3O
Molecular Weight581.19 g/mol
Exact Mass577.95
IUPAC Name4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane
SMILESBrc1ccc(Br)c2ccccc12.CC.CC.O=Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C11H7BrO.C10H6Br2.2C2H6/c12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;11-9-5-6-10(12)8-4-2-1-3-7(8)9;2*1-2/h1-7H;1-6H;2*1-2H3
InChIKeyFZCNGQRBQGOVHG-UHFFFAOYSA-N
XLogP9.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.19
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane?
The IUPAC name of 4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane (CID 158185704) is 4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane.
What is the SMILES notation for 4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane?
The canonical SMILES for 4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane is Brc1ccc(Br)c2ccccc12.CC.CC.O=Cc1ccc(Br)c2ccccc12.
What is the InChIKey of 4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane?
The InChIKey is FZCNGQRBQGOVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO.C10H6Br2.2C2H6/c12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;11-9-5-6-10(12)8-4-2-1-3-7(8)9;2*1-2/h1-7H;1-6H;2*1-2H3.
What are the key properties of 4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane?
4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane has a molecular weight of 581.19 g/mol, XLogP of 9.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane is sourced from PubChem (CID 158185704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).