3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium

C37H29N2+ — CID 123788135

IUPAC3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium
SMILESCc1c(-c2cc3ccccc3c[n+]2C)n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc12
InChIInChI=1S/C37H29N2/c1-26-31-20-11-12-23-34(31)39(36(26)35-24-29-18-9-10-19-30(29)25-38(35)2)37-32(27-14-5-3-6-15-27)21-13-22-33(37)28-16-7-4-8-17-28/h3-25H,1-2H3/q+1
InChIKeyBAYKQMAJYBYNGV-UHFFFAOYSA-N
MW501.65 g/mol
LogP8.92
Rot. Bonds4

About 3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium

3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium (PubChem CID 123788135) has the molecular formula C37H29N2+ and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium
PubChem CID123788135
Molecular FormulaC37H29N2+
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Name3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium
SMILESCc1c(-c2cc3ccccc3c[n+]2C)n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc12
InChIInChI=1S/C37H29N2/c1-26-31-20-11-12-23-34(31)39(36(26)35-24-29-18-9-10-19-30(29)25-38(35)2)37-32(27-14-5-3-6-15-27)21-13-22-33(37)28-16-7-4-8-17-28/h3-25H,1-2H3/q+1
InChIKeyBAYKQMAJYBYNGV-UHFFFAOYSA-N
XLogP8.92
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indole_3yl_alk_B(1)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
CID 165169400
5-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]benzo[b]carbazole
CID 155450728
5-(2,6-diphenylphenyl)-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 168835045
3-carbazol-9-yl-9-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]carbazole
CID 138606121
9-[2-(2-chlorophenyl)-6-phenylphenyl]carbazole
CID 170664502
3-N-[9-(2,6-diphenylphenyl)carbazol-3-yl]-1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 177275846
5-(4-naphthalen-1-yl-6,7-diphenylquinazolin-2-yl)benzo[b]carbazole
CID 139361842
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-[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;3-methyl-2-(1-methyl-3-phenylimidazol-1-ium-2-yl)-1-(2,4,6-trimethylphenyl)indole
CID 160729877
2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium
CID 158147973
1-(4-fluorophenyl)-3-methyl-2-phenylindole
CID 11551202
9-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 176837753
[4-[3-[9-(2,6-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]-3,5-diphenylphenyl]-triphenylsilane
CID 168762506

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium?
The IUPAC name of 3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium (CID 123788135) is 3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium.
What is the SMILES notation for 3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium?
The canonical SMILES for 3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium is Cc1c(-c2cc3ccccc3c[n+]2C)n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc12.
What is the InChIKey of 3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium?
The InChIKey is BAYKQMAJYBYNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N2/c1-26-31-20-11-12-23-34(31)39(36(26)35-24-29-18-9-10-19-30(29)25-38(35)2)37-32(27-14-5-3-6-15-27)21-13-22-33(37)28-16-7-4-8-17-28/h3-25H,1-2H3/q+1.
What are the key properties of 3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium?
3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium has a molecular weight of 501.65 g/mol, XLogP of 8.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-diphenylphenyl)-3-methylindol-2-yl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 123788135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).