5-bromo-7,7-dimethyl-12H-benzo[a]anthracene

C20H17Br — CID 159406823

IUPAC5-bromo-7,7-dimethyl-12H-benzo[a]anthracene
SMILESCC1(C)c2ccccc2Cc2c1cc(Br)c1ccccc21
InChIInChI=1S/C20H17Br/c1-20(2)17-10-6-3-7-13(17)11-16-14-8-4-5-9-15(14)19(21)12-18(16)20/h3-10,12H,11H2,1-2H3
InChIKeyLOBIWDFXZYZHFR-UHFFFAOYSA-N
MW337.26 g/mol
LogP5.83
Rot. Bonds

About 5-bromo-7,7-dimethyl-12H-benzo[a]anthracene

5-bromo-7,7-dimethyl-12H-benzo[a]anthracene (PubChem CID 159406823) has the molecular formula C20H17Br and a molecular weight of 337.26 g/mol. Its IUPAC name is 5-bromo-7,7-dimethyl-12H-benzo[a]anthracene.

Molecular Properties

Compound Name5-bromo-7,7-dimethyl-12H-benzo[a]anthracene
PubChem CID159406823
Molecular FormulaC20H17Br
Molecular Weight337.26 g/mol
Exact Mass336.05
IUPAC Name5-bromo-7,7-dimethyl-12H-benzo[a]anthracene
SMILESCC1(C)c2ccccc2Cc2c1cc(Br)c1ccccc21
InChIInChI=1S/C20H17Br/c1-20(2)17-10-6-3-7-13(17)11-16-14-8-4-5-9-15(14)19(21)12-18(16)20/h3-10,12H,11H2,1-2H3
InChIKeyLOBIWDFXZYZHFR-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.26
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 142356552
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CID 159345620
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CID 159569576
1,4-dibromo-5,12-dihydrotetracene
CID 158501060
28,28-dimethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10,12,14,17,19,21(29),22,24,26,30-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7,7-dimethyl-12H-benzo[a]anthracene?
The IUPAC name of 5-bromo-7,7-dimethyl-12H-benzo[a]anthracene (CID 159406823) is 5-bromo-7,7-dimethyl-12H-benzo[a]anthracene.
What is the SMILES notation for 5-bromo-7,7-dimethyl-12H-benzo[a]anthracene?
The canonical SMILES for 5-bromo-7,7-dimethyl-12H-benzo[a]anthracene is CC1(C)c2ccccc2Cc2c1cc(Br)c1ccccc21.
What is the InChIKey of 5-bromo-7,7-dimethyl-12H-benzo[a]anthracene?
The InChIKey is LOBIWDFXZYZHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br/c1-20(2)17-10-6-3-7-13(17)11-16-14-8-4-5-9-15(14)19(21)12-18(16)20/h3-10,12H,11H2,1-2H3.
What are the key properties of 5-bromo-7,7-dimethyl-12H-benzo[a]anthracene?
5-bromo-7,7-dimethyl-12H-benzo[a]anthracene has a molecular weight of 337.26 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7,7-dimethyl-12H-benzo[a]anthracene is sourced from PubChem (CID 159406823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).