4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium

C21H18N+ — CID 140929870

IUPAC4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium
SMILESCc1cc(C)cc(-c2[nH+]ccc3c2ccc2ccccc23)c1
InChIInChI=1S/C21H17N/c1-14-11-15(2)13-17(12-14)21-20-8-7-16-5-3-4-6-18(16)19(20)9-10-22-21/h3-13H,1-2H3/p+1
InChIKeyDSWWEWKUEFLHLU-UHFFFAOYSA-O
MW284.38 g/mol
LogP5.09
Rot. Bonds1

About 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium

4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium (PubChem CID 140929870) has the molecular formula C21H18N+ and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium
PubChem CID140929870
Molecular FormulaC21H18N+
Molecular Weight284.38 g/mol
Exact Mass284.14
IUPAC Name4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium
SMILESCc1cc(C)cc(-c2[nH+]ccc3c2ccc2ccccc23)c1
InChIInChI=1S/C21H17N/c1-14-11-15(2)13-17(12-14)21-20-8-7-16-5-3-4-6-18(16)19(20)9-10-22-21/h3-13H,1-2H3/p+1
InChIKeyDSWWEWKUEFLHLU-UHFFFAOYSA-O
XLogP5.09
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.38
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium
CID 140929865
4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium
CID 153279746
8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium
CID 123993981
ethane;3-(4-methylphenyl)phenanthrene
CID 142353065
21,28-bis(3,5-dimethylphenyl)heptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123776168
2,7-bis(3,5-dimethylphenyl)triphenylene
CID 58219988
chrysene;iron
CID 157379031
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
2-[3-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 122416099
2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
CID 59841979
3-chrysen-3-yl-9-phenylchrysene
CID 140818401

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium?
The IUPAC name of 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium (CID 140929870) is 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium.
What is the SMILES notation for 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium?
The canonical SMILES for 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium is Cc1cc(C)cc(-c2[nH+]ccc3c2ccc2ccccc23)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium?
The InChIKey is DSWWEWKUEFLHLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17N/c1-14-11-15(2)13-17(12-14)21-20-8-7-16-5-3-4-6-18(16)19(20)9-10-22-21/h3-13H,1-2H3/p+1.
What are the key properties of 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium?
4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium has a molecular weight of 284.38 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium is sourced from PubChem (CID 140929870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).