2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate

C32H23BrClNO4S — CID 10746606

IUPAC2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate
SMILESC[n+]1c(-c2c(-c3ccccc3)cc(-c3ccc(Br)cc3)cc2-c2ccccc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H23BrNS.ClHO4/c1-34-29-14-8-9-15-30(29)35-32(34)31-27(23-10-4-2-5-11-23)20-25(22-16-18-26(33)19-17-22)21-28(31)24-12-6-3-7-13-24;2-1(3,4)5/h2-21H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeySKMIFASDHFKWKX-UHFFFAOYSA-M
MW632.96 g/mol
LogP4.40
Rot. Bonds4

About 2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate

2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate (PubChem CID 10746606) has the molecular formula C32H23BrClNO4S and a molecular weight of 632.96 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate
PubChem CID10746606
Molecular FormulaC32H23BrClNO4S
Molecular Weight632.96 g/mol
Exact Mass631.02
IUPAC Name2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate
SMILESC[n+]1c(-c2c(-c3ccccc3)cc(-c3ccc(Br)cc3)cc2-c2ccccc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H23BrNS.ClHO4/c1-34-29-14-8-9-15-30(29)35-32(34)31-27(23-10-4-2-5-11-23)20-25(22-16-18-26(33)19-17-22)21-28(31)24-12-6-3-7-13-24;2-1(3,4)5/h2-21H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeySKMIFASDHFKWKX-UHFFFAOYSA-M
XLogP4.40
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.96
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate
CID 10347827
2-[2,6-bis(4-chlorophenyl)-4-phenylphenyl]-1-methylquinolin-1-ium perchlorate
CID 10031768
1-(4-bromophenyl)-3-[4-[4-[3-(4-bromophenyl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-5-(4-phenylphenyl)benzene
CID 102428633
2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate
CID 10840169
2-(4-bromophenyl)-1,4-diphenylnaphthalene
CID 141481933
3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate
CID 164517986
5-(4-bromophenyl)-2-methyl-3-phenylthiophene
CID 156768567
1-bromo-4-phenylbenzene;N-methylmethanamine
CID 66862098
2-chloro-1,3-difluoro-5-(2,4,6-triphenylphenyl)benzene
CID 176875613
4-(2,3,5-triphenylphenyl)benzoic acid
CID 101126682
6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one
CID 25128313
1-(4-bromophenyl)-3-phenyldibenzofuran
CID 135295838

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate?
The IUPAC name of 2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate (CID 10746606) is 2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate.
What is the SMILES notation for 2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate?
The canonical SMILES for 2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate is C[n+]1c(-c2c(-c3ccccc3)cc(-c3ccc(Br)cc3)cc2-c2ccccc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate?
The InChIKey is SKMIFASDHFKWKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H23BrNS.ClHO4/c1-34-29-14-8-9-15-30(29)35-32(34)31-27(23-10-4-2-5-11-23)20-25(22-16-18-26(33)19-17-22)21-28(31)24-12-6-3-7-13-24;2-1(3,4)5/h2-21H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate?
2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate has a molecular weight of 632.96 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate is sourced from PubChem (CID 10746606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).