2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde

C24H22O2 — CID 102581625

IUPAC2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde
SMILESCc1cc(C)c2cc(C=O)c3cc(C(C)(C)C)cc4c(C=O)cc1c2c43
InChIInChI=1S/C24H22O2/c1-13-6-14(2)19-8-16(12-26)21-10-17(24(3,4)5)9-20-15(11-25)7-18(13)22(19)23(20)21/h6-12H,1-5H3
InChIKeyRYIHIVBHNQHSPU-UHFFFAOYSA-N
MW342.44 g/mol
LogP6.12
Rot. Bonds2

About 2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde

2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde (PubChem CID 102581625) has the molecular formula C24H22O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde
PubChem CID102581625
Molecular FormulaC24H22O2
Molecular Weight342.44 g/mol
Exact Mass342.16
IUPAC Name2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde
SMILESCc1cc(C)c2cc(C=O)c3cc(C(C)(C)C)cc4c(C=O)cc1c2c43
InChIInChI=1S/C24H22O2/c1-13-6-14(2)19-8-16(12-26)21-10-17(24(3,4)5)9-20-15(11-25)7-18(13)22(19)23(20)21/h6-12H,1-5H3
InChIKeyRYIHIVBHNQHSPU-UHFFFAOYSA-N
XLogP6.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde?
The IUPAC name of 2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde (CID 102581625) is 2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde.
What is the SMILES notation for 2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde?
The canonical SMILES for 2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde is Cc1cc(C)c2cc(C=O)c3cc(C(C)(C)C)cc4c(C=O)cc1c2c43.
What is the InChIKey of 2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde?
The InChIKey is RYIHIVBHNQHSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O2/c1-13-6-14(2)19-8-16(12-26)21-10-17(24(3,4)5)9-20-15(11-25)7-18(13)22(19)23(20)21/h6-12H,1-5H3.
What are the key properties of 2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde?
2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde has a molecular weight of 342.44 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde is sourced from PubChem (CID 102581625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).