1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium

C32H28FN2+ — CID 123227534

IUPAC1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium
SMILESCC(C)c1cc(-c2ccccc2)c(-n2cc[n+]3c2-c2ccc(F)cc2CC3)c(-c2ccccc2)c1
InChIInChI=1S/C32H28FN2/c1-22(2)26-20-29(23-9-5-3-6-10-23)31(30(21-26)24-11-7-4-8-12-24)35-18-17-34-16-15-25-19-27(33)13-14-28(25)32(34)35/h3-14,17-22H,15-16H2,1-2H3/q+1
InChIKeyCCZRCVRFAQYQKS-UHFFFAOYSA-N
MW459.59 g/mol
LogP7.58
Rot. Bonds4

About 1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium

1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123227534) has the molecular formula C32H28FN2+ and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium
PubChem CID123227534
Molecular FormulaC32H28FN2+
Molecular Weight459.59 g/mol
Exact Mass459.22
IUPAC Name1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium
SMILESCC(C)c1cc(-c2ccccc2)c(-n2cc[n+]3c2-c2ccc(F)cc2CC3)c(-c2ccccc2)c1
InChIInChI=1S/C32H28FN2/c1-22(2)26-20-29(23-9-5-3-6-10-23)31(30(21-26)24-11-7-4-8-12-24)35-18-17-34-16-15-25-19-27(33)13-14-28(25)32(34)35/h3-14,17-22H,15-16H2,1-2H3/q+1
InChIKeyCCZRCVRFAQYQKS-UHFFFAOYSA-N
XLogP7.58
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium with MolForge

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Related Compounds

2,6-diphenyl-4-propan-2-ylbenzonitrile
CID 139441487
1-[2,6-bis(2-methylpropyl)-3,5-diphenylphenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[2,6-bis(2-methylpropyl)-3-phenylphenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[3,5-diphenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[3-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium
CID 157192206
5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium
CID 123301544
2,6-diphenyl-4-propan-2-ylphenol
CID 155045328
ethane;2-fluoro-1-phenyl-4-propan-2-ylbenzene
CID 144634978
4-fluoro-1-methyl-2-phenylbenzene
CID 21350138
4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole
CID 159928089
cumene;2,4-difluoro-1-propan-2-ylbenzene
CID 156717467
5-fluoro-2-(4-propan-2-ylphenyl)phenol
CID 83131035
1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
CID 58113536
1-(4-fluorophenyl)-5-propan-2-ylazulene
CID 19815703
1-chloro-2-phenyl-4-propan-2-ylbenzene
CID 59853112

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium (CID 123227534) is 1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium is CC(C)c1cc(-c2ccccc2)c(-n2cc[n+]3c2-c2ccc(F)cc2CC3)c(-c2ccccc2)c1.
What is the InChIKey of 1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is CCZRCVRFAQYQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN2/c1-22(2)26-20-29(23-9-5-3-6-10-23)31(30(21-26)24-11-7-4-8-12-24)35-18-17-34-16-15-25-19-27(33)13-14-28(25)32(34)35/h3-14,17-22H,15-16H2,1-2H3/q+1.
What are the key properties of 1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium?
1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 459.59 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123227534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).