2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate

C29H27ClN2O4S — CID 44888311

IUPAC2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate
SMILESCC(C)(C)C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1nc2ccccc2s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H27N2S.ClHO4/c1-29(2,3)20-31-25(22-14-8-5-9-15-22)18-23(21-12-6-4-7-13-21)19-26(31)28-30-24-16-10-11-17-27(24)32-28;2-1(3,4)5/h4-19H,20H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKFKXWCWNUAVXME-UHFFFAOYSA-M
MW535.07 g/mol
LogP2.87
Rot. Bonds4

About 2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate

2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate (PubChem CID 44888311) has the molecular formula C29H27ClN2O4S and a molecular weight of 535.07 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate
PubChem CID44888311
Molecular FormulaC29H27ClN2O4S
Molecular Weight535.07 g/mol
Exact Mass534.14
IUPAC Name2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate
SMILESCC(C)(C)C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1nc2ccccc2s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H27N2S.ClHO4/c1-29(2,3)20-31-25(22-14-8-5-9-15-22)18-23(21-12-6-4-7-13-21)19-26(31)28-30-24-16-10-11-17-27(24)32-28;2-1(3,4)5/h4-19H,20H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKFKXWCWNUAVXME-UHFFFAOYSA-M
XLogP2.87
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole
CID 3406108
2-(4,6-diphenylpyrylium-2-yl)-1,3-benzothiazole perchlorate
CID 12694167
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
CID 54607926
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740318
2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850313
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate (CID 44888311) is 2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate is CC(C)(C)C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1nc2ccccc2s1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate?
The InChIKey is KFKXWCWNUAVXME-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27N2S.ClHO4/c1-29(2,3)20-31-25(22-14-8-5-9-15-22)18-23(21-12-6-4-7-13-21)19-26(31)28-30-24-16-10-11-17-27(24)32-28;2-1(3,4)5/h4-19H,20H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate?
2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate has a molecular weight of 535.07 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)-4,6-diphenylpyridin-1-ium-2-yl]-1,3-benzothiazole perchlorate is sourced from PubChem (CID 44888311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).