1-[4-(1-bromodecoxy)butyl]pyrene

C30H37BrO — CID 59001881

IUPAC1-[4-(1-bromodecoxy)butyl]pyrene
SMILESCCCCCCCCCC(Br)OCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C30H37BrO/c1-2-3-4-5-6-7-8-15-28(31)32-22-10-9-12-23-16-17-26-19-18-24-13-11-14-25-20-21-27(23)30(26)29(24)25/h11,13-14,16-21,28H,2-10,12,15,22H2,1H3
InChIKeyYTBKMIGAKLBTSF-UHFFFAOYSA-N
MW493.53 g/mol
LogP9.78
Rot. Bonds14

About 1-[4-(1-bromodecoxy)butyl]pyrene

1-[4-(1-bromodecoxy)butyl]pyrene (PubChem CID 59001881) has the molecular formula C30H37BrO and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[4-(1-bromodecoxy)butyl]pyrene.

Molecular Properties

Compound Name1-[4-(1-bromodecoxy)butyl]pyrene
PubChem CID59001881
Molecular FormulaC30H37BrO
Molecular Weight493.53 g/mol
Exact Mass492.20
IUPAC Name1-[4-(1-bromodecoxy)butyl]pyrene
SMILESCCCCCCCCCC(Br)OCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C30H37BrO/c1-2-3-4-5-6-7-8-15-28(31)32-22-10-9-12-23-16-17-26-19-18-24-13-11-14-25-20-21-27(23)30(26)29(24)25/h11,13-14,16-21,28H,2-10,12,15,22H2,1H3
InChIKeyYTBKMIGAKLBTSF-UHFFFAOYSA-N
XLogP9.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 1-[4-(1-bromodecoxy)butyl]pyrene?
The IUPAC name of 1-[4-(1-bromodecoxy)butyl]pyrene (CID 59001881) is 1-[4-(1-bromodecoxy)butyl]pyrene.
What is the SMILES notation for 1-[4-(1-bromodecoxy)butyl]pyrene?
The canonical SMILES for 1-[4-(1-bromodecoxy)butyl]pyrene is CCCCCCCCCC(Br)OCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-[4-(1-bromodecoxy)butyl]pyrene?
The InChIKey is YTBKMIGAKLBTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrO/c1-2-3-4-5-6-7-8-15-28(31)32-22-10-9-12-23-16-17-26-19-18-24-13-11-14-25-20-21-27(23)30(26)29(24)25/h11,13-14,16-21,28H,2-10,12,15,22H2,1H3.
What are the key properties of 1-[4-(1-bromodecoxy)butyl]pyrene?
1-[4-(1-bromodecoxy)butyl]pyrene has a molecular weight of 493.53 g/mol, XLogP of 9.78, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-bromodecoxy)butyl]pyrene is sourced from PubChem (CID 59001881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).