3-bromo-7,12-dideuteriobenzo[a]anthracene

C18H11Br — CID 59412531

IUPAC3-bromo-7,12-dideuteriobenzo[a]anthracene
SMILES[2H]c1c2ccccc2c([2H])c2c1ccc1cc(Br)ccc12
InChIInChI=1S/C18H11Br/c19-16-7-8-17-15(10-16)6-5-14-9-12-3-1-2-4-13(12)11-18(14)17/h1-11H/i9D,11D
InChIKeyGXWOCNFNSJDQLY-TVSHPJQCSA-N
MW309.20 g/mol
LogP5.91
Rot. Bonds

About 3-bromo-7,12-dideuteriobenzo[a]anthracene

3-bromo-7,12-dideuteriobenzo[a]anthracene (PubChem CID 59412531) has the molecular formula C18H11Br and a molecular weight of 309.20 g/mol. Its IUPAC name is 3-bromo-7,12-dideuteriobenzo[a]anthracene.

Molecular Properties

Compound Name3-bromo-7,12-dideuteriobenzo[a]anthracene
PubChem CID59412531
Molecular FormulaC18H11Br
Molecular Weight309.20 g/mol
Exact Mass308.02
IUPAC Name3-bromo-7,12-dideuteriobenzo[a]anthracene
SMILES[2H]c1c2ccccc2c([2H])c2c1ccc1cc(Br)ccc12
InChIInChI=1S/C18H11Br/c19-16-7-8-17-15(10-16)6-5-14-9-12-3-1-2-4-13(12)11-18(14)17/h1-11H/i9D,11D
InChIKeyGXWOCNFNSJDQLY-TVSHPJQCSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.20
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-bromonaphthalene
CID 50940586
2-bromo-7-chlorophenanthrene
CID 177099004
3-bromoanthracen-9-ol
CID 23035853
3,6-dibromobenzo[b]triphenylene
CID 155269401
9,23-dibromo-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 156554321
2,6-dibromonaphthalene
CID 640591
2-bromo-6-(3-bromonaphthalen-1-yl)naphthalene
CID 142720539
(2-bromoanthracen-9-yl)methanol
CID 87382861
7-bromophenanthrene-2-carbonitrile
CID 129104826
7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155318564
2-(5-bromo-2-chlorophenyl)phenanthrene
CID 167303634
7-bromo-2-phenylbenzo[e][1]benzofuran
CID 90759683

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7,12-dideuteriobenzo[a]anthracene?
The IUPAC name of 3-bromo-7,12-dideuteriobenzo[a]anthracene (CID 59412531) is 3-bromo-7,12-dideuteriobenzo[a]anthracene.
What is the SMILES notation for 3-bromo-7,12-dideuteriobenzo[a]anthracene?
The canonical SMILES for 3-bromo-7,12-dideuteriobenzo[a]anthracene is [2H]c1c2ccccc2c([2H])c2c1ccc1cc(Br)ccc12.
What is the InChIKey of 3-bromo-7,12-dideuteriobenzo[a]anthracene?
The InChIKey is GXWOCNFNSJDQLY-TVSHPJQCSA-N. The full InChI is InChI=1S/C18H11Br/c19-16-7-8-17-15(10-16)6-5-14-9-12-3-1-2-4-13(12)11-18(14)17/h1-11H/i9D,11D.
What are the key properties of 3-bromo-7,12-dideuteriobenzo[a]anthracene?
3-bromo-7,12-dideuteriobenzo[a]anthracene has a molecular weight of 309.20 g/mol, XLogP of 5.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7,12-dideuteriobenzo[a]anthracene is sourced from PubChem (CID 59412531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).