1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene

C24H25Br — CID 10596942

IUPAC1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene
SMILES[2H]c1c([2H])c2cc(C(C)(C)C)c(Br)c3c([2H])c([2H])c4cc(C(C)(C)C)cc1c4c23
InChIInChI=1S/C24H25Br/c1-23(2,3)17-11-14-7-8-16-13-19(24(4,5)6)22(25)18-10-9-15(12-17)20(14)21(16)18/h7-13H,1-6H3/i7D,8D,9D,10D
InChIKeySPTQFRAOGGFAHG-ULDPCNCHSA-N
MW397.39 g/mol
LogP7.94
Rot. Bonds

About 1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene

1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene (PubChem CID 10596942) has the molecular formula C24H25Br and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene.

Molecular Properties

Compound Name1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene
PubChem CID10596942
Molecular FormulaC24H25Br
Molecular Weight397.39 g/mol
Exact Mass396.14
IUPAC Name1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene
SMILES[2H]c1c([2H])c2cc(C(C)(C)C)c(Br)c3c([2H])c([2H])c4cc(C(C)(C)C)cc1c4c23
InChIInChI=1S/C24H25Br/c1-23(2,3)17-11-14-7-8-16-13-19(24(4,5)6)22(25)18-10-9-15(12-17)20(14)21(16)18/h7-13H,1-6H3/i7D,8D,9D,10D
InChIKeySPTQFRAOGGFAHG-ULDPCNCHSA-N
XLogP7.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde
CID 174958915
4-bromo-2,7-ditert-butylpyrene
CID 15111850
2,7-ditert-butylpyrene;ethane
CID 161091366
2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene
CID 101246541
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene
CID 177442206
2,7-ditert-butylpyrene-4,9-diamine
CID 170699575
1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene
CID 87390184
4,10-ditert-butylpyrene
CID 140674457
1-bromo-3,6-ditert-butylanthracene
CID 171571905
4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene
CID 102599089
1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene;1,6-dibromo-2,3,4,5,7,8,9,10-octadeuteriopyrene;1,8-dibromo-2,3,4,5,6,7,9,10-octadeuteriopyrene;methane;molecular bromine
CID 160800282

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene?
The IUPAC name of 1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene (CID 10596942) is 1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene.
What is the SMILES notation for 1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene?
The canonical SMILES for 1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene is [2H]c1c([2H])c2cc(C(C)(C)C)c(Br)c3c([2H])c([2H])c4cc(C(C)(C)C)cc1c4c23.
What is the InChIKey of 1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene?
The InChIKey is SPTQFRAOGGFAHG-ULDPCNCHSA-N. The full InChI is InChI=1S/C24H25Br/c1-23(2,3)17-11-14-7-8-16-13-19(24(4,5)6)22(25)18-10-9-15(12-17)20(14)21(16)18/h7-13H,1-6H3/i7D,8D,9D,10D.
What are the key properties of 1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene?
1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene has a molecular weight of 397.39 g/mol, XLogP of 7.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,7-ditert-butyl-4,5,9,10-tetradeuteriopyrene is sourced from PubChem (CID 10596942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).