1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium

C38H29N2+ — CID 58991322

IUPAC1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
SMILESCc1ccccc1-c1c(C)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c[n+]1C
InChIInChI=1S/C38H29N2/c1-24-12-4-5-13-27(24)37-25(2)39-36(23-40(37)3)26-20-21-31-30-16-8-11-19-34(30)38(35(31)22-26)32-17-9-6-14-28(32)29-15-7-10-18-33(29)38/h4-23H,1-3H3/q+1
InChIKeyBEUJKZPKPRZCOQ-UHFFFAOYSA-N
MW513.66 g/mol
LogP8.20
Rot. Bonds2

About 1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium

1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium (PubChem CID 58991322) has the molecular formula C38H29N2+ and a molecular weight of 513.66 g/mol. Its IUPAC name is 1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
PubChem CID58991322
Molecular FormulaC38H29N2+
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
SMILESCc1ccccc1-c1c(C)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c[n+]1C
InChIInChI=1S/C38H29N2/c1-24-12-4-5-13-27(24)37-25(2)39-36(23-40(37)3)26-20-21-31-30-16-8-11-19-34(30)38(35(31)22-26)32-17-9-6-14-28(32)29-15-7-10-18-33(29)38/h4-23H,1-3H3/q+1
InChIKeyBEUJKZPKPRZCOQ-UHFFFAOYSA-N
XLogP8.20
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 58.20
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

2-methyl-3-[6-[7'-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]-9,9'-spirobi[fluorene]-2'-yl]-2-pyridinyl]pyridine
CID 118895356
3-(9,9-dimethylfluoren-2-yl)-2-(4-fluoro-2-methylphenyl)-5-(4-fluorophenyl)-1-methylpyrazin-1-ium;3-(9,9-dimethylfluoren-2-yl)-2-(4-methoxy-2-methylphenyl)-5-(4-methoxyphenyl)-1-methylpyrazin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(4-methylphenyl)-3-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-5-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
CID 160656237
5-(3,5-difluorophenyl)-1-methyl-2-(2-methylphenyl)-3-phenylpyrazin-1-ium
CID 58991387
3-(3,5-difluorophenyl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium;1,2-dimethyl-6-(2-methylphenyl)-3,5-diphenylpyrazin-1-ium;1,2-dimethyl-6-(2-methylphenyl)-3-(3-methylphenyl)-5-phenylpyrazin-1-ium;1,2-dimethyl-6-(2-methylphenyl)-3-(4-methylphenyl)-5-phenylpyrazin-1-ium;1,2-dimethyl-6-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)-5-phenylpyrazin-1-ium;1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;3-(4-fluorophenyl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
CID 160771770
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
2,4-diphenyl-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyridine;2,4-diphenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyridine;2,6-diphenyl-4-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyridine;2,6-diphenyl-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyridine
CID 161308623
2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 139376539
2-(9,9'-spirobi[fluorene]-2-yl)-4,6-bis(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 58273816
2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium
CID 58991444
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium
CID 58991398
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium?
The IUPAC name of 1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium (CID 58991322) is 1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium.
What is the SMILES notation for 1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium?
The canonical SMILES for 1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium is Cc1ccccc1-c1c(C)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c[n+]1C.
What is the InChIKey of 1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium?
The InChIKey is BEUJKZPKPRZCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N2/c1-24-12-4-5-13-27(24)37-25(2)39-36(23-40(37)3)26-20-21-31-30-16-8-11-19-34(30)38(35(31)22-26)32-17-9-6-14-28(32)29-15-7-10-18-33(29)38/h4-23H,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium?
1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium has a molecular weight of 513.66 g/mol, XLogP of 8.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium is sourced from PubChem (CID 58991322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).