3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C23H22N3+ — CID 160603682

IUPAC3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCC(C)c1ccccc1-n1ccc2c1-c1n(-c3ccccc3)cc[n+]1C2
InChIInChI=1S/C23H22N3/c1-17(2)20-10-6-7-11-21(20)26-13-12-18-16-24-14-15-25(23(24)22(18)26)19-8-4-3-5-9-19/h3-15,17H,16H2,1-2H3/q+1
InChIKeyRJXXDFMFEQHLHE-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.71
Rot. Bonds3

About 3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 160603682) has the molecular formula C23H22N3+ and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID160603682
Molecular FormulaC23H22N3+
Molecular Weight340.45 g/mol
Exact Mass340.18
IUPAC Name3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCC(C)c1ccccc1-n1ccc2c1-c1n(-c3ccccc3)cc[n+]1C2
InChIInChI=1S/C23H22N3/c1-17(2)20-10-6-7-11-21(20)26-13-12-18-16-24-14-15-25(23(24)22(18)26)19-8-4-3-5-9-19/h3-15,17H,16H2,1-2H3/q+1
InChIKeyRJXXDFMFEQHLHE-UHFFFAOYSA-N
XLogP4.71
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
CID 123147889
2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3-carboxylic acid
CID 82362543
5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 155791450
4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole
CID 159928089
1-methyl-2-[1-methyl-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium-2-yl]oxy-6-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]pyridin-1-ium
CID 123793958
(1-phenyl-3-propan-2-ylpyrrol-2-yl)methanol
CID 57205841
2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 134010477
2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[3,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[1-(2,6-diphenylphenyl)-3,5-dimethylpyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethylpyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium
CID 161217946
6,6-dimethyl-1-(2-propan-2-ylphenyl)-5,7-dihydro-4H-indol-4-ol
CID 63466062
2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium
CID 158444634
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 160603682) is 3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CC(C)c1ccccc1-n1ccc2c1-c1n(-c3ccccc3)cc[n+]1C2.
What is the InChIKey of 3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is RJXXDFMFEQHLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3/c1-17(2)20-10-6-7-11-21(20)26-13-12-18-16-24-14-15-25(23(24)22(18)26)19-8-4-3-5-9-19/h3-15,17H,16H2,1-2H3/q+1.
What are the key properties of 3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 340.45 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 160603682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).