4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium

C37H41N2+ — CID 145196676

IUPAC4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C2=C3C=C(C(C)(C)C)C=C4C=C(c5ccncc5)C5=CC(C(C)(C)C)=CC(=C2)C5(C)C43C)cc1
InChIInChI=1S/C37H41N2/c1-34(2,3)26-19-29-21-31(25-12-16-39(9)17-13-25)33-23-27(35(4,5)6)18-28-20-30(24-10-14-38-15-11-24)32(22-26)36(29,7)37(28,33)8/h10-23H,1-9H3/q+1
InChIKeyOSLOTIKEJFWHCY-UHFFFAOYSA-N
MW513.75 g/mol
LogP8.53
Rot. Bonds2

About 4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium

4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium (PubChem CID 145196676) has the molecular formula C37H41N2+ and a molecular weight of 513.75 g/mol. Its IUPAC name is 4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium
PubChem CID145196676
Molecular FormulaC37H41N2+
Molecular Weight513.75 g/mol
Exact Mass513.33
IUPAC Name4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C2=C3C=C(C(C)(C)C)C=C4C=C(c5ccncc5)C5=CC(C(C)(C)C)=CC(=C2)C5(C)C43C)cc1
InChIInChI=1S/C37H41N2/c1-34(2,3)26-19-29-21-31(25-12-16-39(9)17-13-25)33-23-27(35(4,5)6)18-28-20-30(24-10-14-38-15-11-24)32(22-26)36(29,7)37(28,33)8/h10-23H,1-9H3/q+1
InChIKeyOSLOTIKEJFWHCY-UHFFFAOYSA-N
XLogP8.53
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 58.53
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium (CID 145196676) is 4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium is C[n+]1ccc(C2=C3C=C(C(C)(C)C)C=C4C=C(c5ccncc5)C5=CC(C(C)(C)C)=CC(=C2)C5(C)C43C)cc1.
What is the InChIKey of 4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium?
The InChIKey is OSLOTIKEJFWHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N2/c1-34(2,3)26-19-29-21-31(25-12-16-39(9)17-13-25)33-23-27(35(4,5)6)18-28-20-30(24-10-14-38-15-11-24)32(22-26)36(29,7)37(28,33)8/h10-23H,1-9H3/q+1.
What are the key properties of 4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium?
4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium has a molecular weight of 513.75 g/mol, XLogP of 8.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 145196676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).