2-bromoaceanthrylene

C16H9Br — CID 177460390

IUPAC2-bromoaceanthrylene
SMILESBrC1=Cc2c3ccccc3cc3cccc1c23
InChIInChI=1S/C16H9Br/c17-15-9-14-12-6-2-1-4-10(12)8-11-5-3-7-13(15)16(11)14/h1-9H
InChIKeyWSWFJDRLEQBLKH-UHFFFAOYSA-N
MW281.15 g/mol
LogP5.20
Rot. Bonds

About 2-bromoaceanthrylene

2-bromoaceanthrylene (PubChem CID 177460390) has the molecular formula C16H9Br and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromoaceanthrylene.

Molecular Properties

Compound Name2-bromoaceanthrylene
PubChem CID177460390
Molecular FormulaC16H9Br
Molecular Weight281.15 g/mol
Exact Mass279.99
IUPAC Name2-bromoaceanthrylene
SMILESBrC1=Cc2c3ccccc3cc3cccc1c23
InChIInChI=1S/C16H9Br/c17-15-9-14-12-6-2-1-4-10(12)8-11-5-3-7-13(15)16(11)14/h1-9H
InChIKeyWSWFJDRLEQBLKH-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.15
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tribromoacenaphthylene
CID 20569463
15-bromopentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14(19),15,17-decaene
CID 87763316
9-bromo-1-chloroanthracene
CID 165359177
1-bromoanthracen-9-ol;methane
CID 21197331
9-(5-bromonaphthalen-1-yl)phenanthrene
CID 166985687
9,10-di(anthracen-1-yl)anthracene
CID 58645093
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
1-(2,5-dibromo-4-naphthalen-1-ylphenyl)naphthalene
CID 18454866
benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
CID 159525445
9-anthracen-9-ylfluoren-9-ol
CID 72942304
1-(4-bromophenyl)anthracene
CID 141156344
10-bromo-1,8-dinaphthalen-1-ylanthracene
CID 142748884

Frequently Asked Questions

What is the IUPAC name of 2-bromoaceanthrylene?
The IUPAC name of 2-bromoaceanthrylene (CID 177460390) is 2-bromoaceanthrylene.
What is the SMILES notation for 2-bromoaceanthrylene?
The canonical SMILES for 2-bromoaceanthrylene is BrC1=Cc2c3ccccc3cc3cccc1c23.
What is the InChIKey of 2-bromoaceanthrylene?
The InChIKey is WSWFJDRLEQBLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br/c17-15-9-14-12-6-2-1-4-10(12)8-11-5-3-7-13(15)16(11)14/h1-9H.
What are the key properties of 2-bromoaceanthrylene?
2-bromoaceanthrylene has a molecular weight of 281.15 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoaceanthrylene is sourced from PubChem (CID 177460390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).