1-bromo-6-(3,4-didodecoxybutyl)pyrene

C44H65BrO2 — CID 102483042

IUPAC1-bromo-6-(3,4-didodecoxybutyl)pyrene
SMILESCCCCCCCCCCCCOCC(CCc1ccc2ccc3c(Br)ccc4ccc1c2c43)OCCCCCCCCCCCC
InChIInChI=1S/C44H65BrO2/c1-3-5-7-9-11-13-15-17-19-21-33-46-35-39(47-34-22-20-18-16-14-12-10-8-6-4-2)29-25-36-23-24-37-27-31-41-42(45)32-28-38-26-30-40(36)43(37)44(38)41/h23-24,26-28,30-32,39H,3-22,25,29,33-35H2,1-2H3
InChIKeyFASSBMQAGIEHSI-UHFFFAOYSA-N
MW705.91 g/mol
LogP14.52
Rot. Bonds28

About 1-bromo-6-(3,4-didodecoxybutyl)pyrene

1-bromo-6-(3,4-didodecoxybutyl)pyrene (PubChem CID 102483042) has the molecular formula C44H65BrO2 and a molecular weight of 705.91 g/mol. Its IUPAC name is 1-bromo-6-(3,4-didodecoxybutyl)pyrene.

Molecular Properties

Compound Name1-bromo-6-(3,4-didodecoxybutyl)pyrene
PubChem CID102483042
Molecular FormulaC44H65BrO2
Molecular Weight705.91 g/mol
Exact Mass704.42
IUPAC Name1-bromo-6-(3,4-didodecoxybutyl)pyrene
SMILESCCCCCCCCCCCCOCC(CCc1ccc2ccc3c(Br)ccc4ccc1c2c43)OCCCCCCCCCCCC
InChIInChI=1S/C44H65BrO2/c1-3-5-7-9-11-13-15-17-19-21-33-46-35-39(47-34-22-20-18-16-14-12-10-8-6-4-2)29-25-36-23-24-37-27-31-41-42(45)32-28-38-26-30-40(36)43(37)44(38)41/h23-24,26-28,30-32,39H,3-22,25,29,33-35H2,1-2H3
InChIKeyFASSBMQAGIEHSI-UHFFFAOYSA-N
XLogP14.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol
CID 71353760
1-[4-(1-bromodecoxy)butyl]pyrene
CID 59001881
1,6-dioctadecylpyrene
CID 59510038
2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 101183782
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene
CID 101026248
1-hexadecylpyrene
CID 12966317
1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
CID 139648498
(2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol
CID 11531820

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-(3,4-didodecoxybutyl)pyrene?
The IUPAC name of 1-bromo-6-(3,4-didodecoxybutyl)pyrene (CID 102483042) is 1-bromo-6-(3,4-didodecoxybutyl)pyrene.
What is the SMILES notation for 1-bromo-6-(3,4-didodecoxybutyl)pyrene?
The canonical SMILES for 1-bromo-6-(3,4-didodecoxybutyl)pyrene is CCCCCCCCCCCCOCC(CCc1ccc2ccc3c(Br)ccc4ccc1c2c43)OCCCCCCCCCCCC.
What is the InChIKey of 1-bromo-6-(3,4-didodecoxybutyl)pyrene?
The InChIKey is FASSBMQAGIEHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65BrO2/c1-3-5-7-9-11-13-15-17-19-21-33-46-35-39(47-34-22-20-18-16-14-12-10-8-6-4-2)29-25-36-23-24-37-27-31-41-42(45)32-28-38-26-30-40(36)43(37)44(38)41/h23-24,26-28,30-32,39H,3-22,25,29,33-35H2,1-2H3.
What are the key properties of 1-bromo-6-(3,4-didodecoxybutyl)pyrene?
1-bromo-6-(3,4-didodecoxybutyl)pyrene has a molecular weight of 705.91 g/mol, XLogP of 14.52, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-(3,4-didodecoxybutyl)pyrene is sourced from PubChem (CID 102483042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).