2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde

C26H25BrO2 — CID 174958915

IUPAC2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde
SMILESCC(C)(C)c1cc2ccc3c(Br)c(C(C)(C)C)cc4cc(C(=O)C=O)c(c1)c2c43
InChIInChI=1S/C26H25BrO2/c1-25(2,3)16-9-14-7-8-17-23-15(11-20(24(17)27)26(4,5)6)10-18(21(29)13-28)19(12-16)22(14)23/h7-13H,1-6H3
InChIKeyBKLASLGXHIETTI-UHFFFAOYSA-N
MW449.39 g/mol
LogP7.32
Rot. Bonds2

About 2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde

2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde (PubChem CID 174958915) has the molecular formula C26H25BrO2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde
PubChem CID174958915
Molecular FormulaC26H25BrO2
Molecular Weight449.39 g/mol
Exact Mass448.10
IUPAC Name2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde
SMILESCC(C)(C)c1cc2ccc3c(Br)c(C(C)(C)C)cc4cc(C(=O)C=O)c(c1)c2c43
InChIInChI=1S/C26H25BrO2/c1-25(2,3)16-9-14-7-8-17-23-15(11-20(24(17)27)26(4,5)6)10-18(21(29)13-28)19(12-16)22(14)23/h7-13H,1-6H3
InChIKeyBKLASLGXHIETTI-UHFFFAOYSA-N
XLogP7.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2,7-ditert-butylpyrene
CID 15111850
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene
CID 10596942
2,7-ditert-butylpyrene;ethane
CID 161091366
7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene
CID 177442206
2-(2,9-dimethyl-1,10-phenanthrolin-5-yl)-2-oxoacetaldehyde
CID 174910576
1-tert-butylcoronene
CID 23533016
7-tert-butyl-1-methylpyrene;ethane;methanamine
CID 144939259
6-tert-butyl-2-(4-tert-butylnaphthalene-1-carbonyl)naphthalene-1-carbaldehyde
CID 19966368
2,7-ditert-butyl-1,8-dinitropyrene
CID 10363854
2-(3,6-diphenylphenanthren-9-yl)-2-oxoacetaldehyde
CID 175598919
1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene
CID 87390184

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde (CID 174958915) is 2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde is CC(C)(C)c1cc2ccc3c(Br)c(C(C)(C)C)cc4cc(C(=O)C=O)c(c1)c2c43.
What is the InChIKey of 2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde?
The InChIKey is BKLASLGXHIETTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrO2/c1-25(2,3)16-9-14-7-8-17-23-15(11-20(24(17)27)26(4,5)6)10-18(21(29)13-28)19(12-16)22(14)23/h7-13H,1-6H3.
What are the key properties of 2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde?
2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde has a molecular weight of 449.39 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174958915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).