4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium

C22H20N+ — CID 140929865

IUPAC4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium
SMILESCC(C)c1cccc(-c2[nH+]ccc3c2ccc2ccccc23)c1
InChIInChI=1S/C22H19N/c1-15(2)17-7-5-8-18(14-17)22-21-11-10-16-6-3-4-9-19(16)20(21)12-13-23-22/h3-15H,1-2H3/p+1
InChIKeyKMQNKQLOHZJANH-UHFFFAOYSA-O
MW298.41 g/mol
LogP5.60
Rot. Bonds2

About 4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium

4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium (PubChem CID 140929865) has the molecular formula C22H20N+ and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium
PubChem CID140929865
Molecular FormulaC22H20N+
Molecular Weight298.41 g/mol
Exact Mass298.16
IUPAC Name4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium
SMILESCC(C)c1cccc(-c2[nH+]ccc3c2ccc2ccccc23)c1
InChIInChI=1S/C22H19N/c1-15(2)17-7-5-8-18(14-17)22-21-11-10-16-6-3-4-9-19(16)20(21)12-13-23-22/h3-15H,1-2H3/p+1
InChIKeyKMQNKQLOHZJANH-UHFFFAOYSA-O
XLogP5.60
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.41
LogP ≤ 55.60
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-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium
CID 140929870
3-propan-2-ylchrysene
CID 54288405
4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium
CID 153279746
1-propan-2-ylphenanthrene
CID 12628671
2-(3-propan-2-ylphenyl)anthracene
CID 175212128
1-methyl-4-propan-2-ylbenzene;picene
CID 173420307
10-methyl-2-propan-2-ylphenanthrene
CID 613068
carbanide;cumene;ethane;methane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tris(yttrium)
CID 158874697
9-naphthalen-1-yl-10-phenanthren-9-yl-2,6-di(propan-2-yl)anthracene
CID 171415308
2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole
CID 88900017
9,9-dimethyl-2-naphthalen-1-yl-7-(3-propan-2-ylphenyl)fluorene
CID 140584073
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium?
The IUPAC name of 4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium (CID 140929865) is 4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium.
What is the SMILES notation for 4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium?
The canonical SMILES for 4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium is CC(C)c1cccc(-c2[nH+]ccc3c2ccc2ccccc23)c1.
What is the InChIKey of 4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium?
The InChIKey is KMQNKQLOHZJANH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N/c1-15(2)17-7-5-8-18(14-17)22-21-11-10-16-6-3-4-9-19(16)20(21)12-13-23-22/h3-15H,1-2H3/p+1.
What are the key properties of 4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium?
4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium has a molecular weight of 298.41 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylphenyl)benzo[f]isoquinolin-3-ium is sourced from PubChem (CID 140929865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).