7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran

C12H7BrO — CID 171588033

IUPAC7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran
SMILES[2H]c1cc([2H])c2oc3c([2H])c(Br)cc([2H])c3c2c1[2H]
InChIInChI=1S/C12H7BrO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H/i1D,3D,4D,6D,7D
InChIKeyAZFABGHLDGJASW-KLXIPJGDSA-N
MW252.12 g/mol
LogP4.35
Rot. Bonds

About 7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran

7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran (PubChem CID 171588033) has the molecular formula C12H7BrO and a molecular weight of 252.12 g/mol. Its IUPAC name is 7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran.

Molecular Properties

Compound Name7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran
PubChem CID171588033
Molecular FormulaC12H7BrO
Molecular Weight252.12 g/mol
Exact Mass251.00
IUPAC Name7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran
SMILES[2H]c1cc([2H])c2oc3c([2H])c(Br)cc([2H])c3c2c1[2H]
InChIInChI=1S/C12H7BrO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H/i1D,3D,4D,6D,7D
InChIKeyAZFABGHLDGJASW-KLXIPJGDSA-N
XLogP4.35
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,4,6,7,8-heptadeuteriodibenzofuran
CID 90996406
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-dideuteriophenyl)anthracen-9-yl]dibenzofuran
CID 167406440
(3-bromophenyl)-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-diphenylsilane
CID 177083272
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406674
1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177098121
1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran
CID 168748669
1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405719
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 158009382
1,2,3,4,6,8-hexadeuterio-7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167419434
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5-trideuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 171452277
2-bromo-8-deuteriodibenzofuran
CID 164823115
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748692

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran?
The IUPAC name of 7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran (CID 171588033) is 7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran.
What is the SMILES notation for 7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran?
The canonical SMILES for 7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran is [2H]c1cc([2H])c2oc3c([2H])c(Br)cc([2H])c3c2c1[2H].
What is the InChIKey of 7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran?
The InChIKey is AZFABGHLDGJASW-KLXIPJGDSA-N. The full InChI is InChI=1S/C12H7BrO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H/i1D,3D,4D,6D,7D.
What are the key properties of 7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran?
7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran has a molecular weight of 252.12 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran is sourced from PubChem (CID 171588033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).