3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium

C34H31N2+ — CID 58991398

IUPAC3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium
SMILESCc1ccccc1-c1c(-c2ccccc2)nc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c(C)[n+]1C
InChIInChI=1S/C34H31N2/c1-22-13-9-10-16-26(22)33-32(24-14-7-6-8-15-24)35-31(23(2)36(33)5)25-19-20-28-27-17-11-12-18-29(27)34(3,4)30(28)21-25/h6-21H,1-5H3/q+1
InChIKeyWKJKJVLOFZPJAA-UHFFFAOYSA-N
MW467.64 g/mol
LogP7.83
Rot. Bonds3

About 3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium

3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium (PubChem CID 58991398) has the molecular formula C34H31N2+ and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium.

Molecular Properties

Compound Name3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium
PubChem CID58991398
Molecular FormulaC34H31N2+
Molecular Weight467.64 g/mol
Exact Mass467.25
IUPAC Name3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium
SMILESCc1ccccc1-c1c(-c2ccccc2)nc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c(C)[n+]1C
InChIInChI=1S/C34H31N2/c1-22-13-9-10-16-26(22)33-32(24-14-7-6-8-15-24)35-31(23(2)36(33)5)25-19-20-28-27-17-11-12-18-29(27)34(3,4)30(28)21-25/h6-21H,1-5H3/q+1
InChIKeyWKJKJVLOFZPJAA-UHFFFAOYSA-N
XLogP7.83
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium
CID 58991449
5-(9,9-dimethylfluoren-2-yl)-2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-naphthalen-1-ylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
CID 157205318
9,9-dimethyl-2-(2-methylphenyl)fluorene
CID 58389997
2,3,5-triphenyl-6-[3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]pyrazine
CID 166901883
6-(9,9-dimethylfluoren-2-yl)-2-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-3-phenylpyridine
CID 58881124
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 118427220
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58233424
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
3,9,9-trimethyl-2,7-bis(3,9,9-trimethylfluoren-2-yl)fluorene
CID 59782429

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium?
The IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium (CID 58991398) is 3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium.
What is the SMILES notation for 3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium?
The canonical SMILES for 3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium is Cc1ccccc1-c1c(-c2ccccc2)nc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c(C)[n+]1C.
What is the InChIKey of 3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium?
The InChIKey is WKJKJVLOFZPJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N2/c1-22-13-9-10-16-26(22)33-32(24-14-7-6-8-15-24)35-31(23(2)36(33)5)25-19-20-28-27-17-11-12-18-29(27)34(3,4)30(28)21-25/h6-21H,1-5H3/q+1.
What are the key properties of 3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium?
3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium has a molecular weight of 467.64 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium is sourced from PubChem (CID 58991398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).