benzo[a]anthracene;hydrobromide

C18H13Br — CID 159787028

IUPACbenzo[a]anthracene;hydrobromide
SMILESBr.c1ccc2cc3c(ccc4ccccc43)cc2c1
InChIInChI=1S/C18H12.BrH/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;/h1-12H;1H
InChIKeyOBQKDBHWEIFLSU-UHFFFAOYSA-N
MW309.21 g/mol
LogP5.72
Rot. Bonds

About benzo[a]anthracene;hydrobromide

benzo[a]anthracene;hydrobromide (PubChem CID 159787028) has the molecular formula C18H13Br and a molecular weight of 309.21 g/mol. Its IUPAC name is benzo[a]anthracene;hydrobromide.

Molecular Properties

Compound Namebenzo[a]anthracene;hydrobromide
PubChem CID159787028
Molecular FormulaC18H13Br
Molecular Weight309.21 g/mol
Exact Mass308.02
IUPAC Namebenzo[a]anthracene;hydrobromide
SMILESBr.c1ccc2cc3c(ccc4ccccc43)cc2c1
InChIInChI=1S/C18H12.BrH/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;/h1-12H;1H
InChIKeyOBQKDBHWEIFLSU-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.21
LogP ≤ 55.72
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

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
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
naphtho[1,2-b]phenanthrene
CID 5889
benzo[a]anthracene;formonitrile
CID 155409375
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 160736098
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
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
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298
anthracene;naphthalene;phenanthrene
CID 158591187
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
benzo[a]anthracen-9-ylphosphane
CID 154284256

Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracene;hydrobromide?
The IUPAC name of benzo[a]anthracene;hydrobromide (CID 159787028) is benzo[a]anthracene;hydrobromide.
What is the SMILES notation for benzo[a]anthracene;hydrobromide?
The canonical SMILES for benzo[a]anthracene;hydrobromide is Br.c1ccc2cc3c(ccc4ccccc43)cc2c1.
What is the InChIKey of benzo[a]anthracene;hydrobromide?
The InChIKey is OBQKDBHWEIFLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.BrH/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;/h1-12H;1H.
What are the key properties of benzo[a]anthracene;hydrobromide?
benzo[a]anthracene;hydrobromide has a molecular weight of 309.21 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracene;hydrobromide is sourced from PubChem (CID 159787028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).