benzo[a]anthracen-7-yl hypobromite

C18H11BrO — CID 175436074

IUPACbenzo[a]anthracen-7-yl hypobromite
SMILESBrOc1c2ccccc2cc2c1ccc1ccccc12
InChIInChI=1S/C18H11BrO/c19-20-18-15-8-4-2-6-13(15)11-17-14-7-3-1-5-12(14)9-10-16(17)18/h1-11H
InChIKeyLWMZWVJUNOABHJ-UHFFFAOYSA-N
MW323.19 g/mol
LogP5.83
Rot. Bonds1

About benzo[a]anthracen-7-yl hypobromite

benzo[a]anthracen-7-yl hypobromite (PubChem CID 175436074) has the molecular formula C18H11BrO and a molecular weight of 323.19 g/mol. Its IUPAC name is benzo[a]anthracen-7-yl hypobromite.

Molecular Properties

Compound Namebenzo[a]anthracen-7-yl hypobromite
PubChem CID175436074
Molecular FormulaC18H11BrO
Molecular Weight323.19 g/mol
Exact Mass322.00
IUPAC Namebenzo[a]anthracen-7-yl hypobromite
SMILESBrOc1c2ccccc2cc2c1ccc1ccccc12
InChIInChI=1S/C18H11BrO/c19-20-18-15-8-4-2-6-13(15)11-17-14-7-3-1-5-12(14)9-10-16(17)18/h1-11H
InChIKeyLWMZWVJUNOABHJ-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.19
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
naphtho[1,2-b]phenanthrene
CID 5889
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
CID 157090523
CID 157090523
benzo[a]anthracene;hydrobromide
CID 159787028
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
6-bromochrysene
CID 3014563
phenanthro[1,2-f][2]benzofuran
CID 86021739

Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracen-7-yl hypobromite?
The IUPAC name of benzo[a]anthracen-7-yl hypobromite (CID 175436074) is benzo[a]anthracen-7-yl hypobromite.
What is the SMILES notation for benzo[a]anthracen-7-yl hypobromite?
The canonical SMILES for benzo[a]anthracen-7-yl hypobromite is BrOc1c2ccccc2cc2c1ccc1ccccc12.
What is the InChIKey of benzo[a]anthracen-7-yl hypobromite?
The InChIKey is LWMZWVJUNOABHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrO/c19-20-18-15-8-4-2-6-13(15)11-17-14-7-3-1-5-12(14)9-10-16(17)18/h1-11H.
What are the key properties of benzo[a]anthracen-7-yl hypobromite?
benzo[a]anthracen-7-yl hypobromite has a molecular weight of 323.19 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracen-7-yl hypobromite is sourced from PubChem (CID 175436074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).