5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium

C41H36NO+ — CID 171723653

IUPAC5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(-c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)c[n+]1C
InChIInChI=1S/C41H36NO/c1-27-16-22-34-33-23-21-32(29-14-10-7-11-15-29)24-38(33)43-40(34)39(27)37-25-35(36(26-42(37)5)41(2,3)4)31-19-17-30(18-20-31)28-12-8-6-9-13-28/h6-26H,1-5H3/q+1
InChIKeyNDLKFXYDMXYOSS-UHFFFAOYSA-N
MW558.75 g/mol
LogP10.68
Rot. Bonds4

About 5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium

5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium (PubChem CID 171723653) has the molecular formula C41H36NO+ and a molecular weight of 558.75 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium
PubChem CID171723653
Molecular FormulaC41H36NO+
Molecular Weight558.75 g/mol
Exact Mass558.28
IUPAC Name5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(-c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)c[n+]1C
InChIInChI=1S/C41H36NO/c1-27-16-22-34-33-23-21-32(29-14-10-7-11-15-29)24-38(33)43-40(34)39(27)37-25-35(36(26-42(37)5)41(2,3)4)31-19-17-30(18-20-31)28-12-8-6-9-13-28/h6-26H,1-5H3/q+1
InChIKeyNDLKFXYDMXYOSS-UHFFFAOYSA-N
XLogP10.68
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 510.68
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

5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 171723629
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 171723826
4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171723679
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171724036
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 169301286
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 171723976
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169282734
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
3,4-dimethyl-7-phenyldibenzofuran
CID 167687602

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium?
The IUPAC name of 5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium (CID 171723653) is 5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium?
The canonical SMILES for 5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium is Cc1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(-c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)c[n+]1C.
What is the InChIKey of 5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium?
The InChIKey is NDLKFXYDMXYOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36NO/c1-27-16-22-34-33-23-21-32(29-14-10-7-11-15-29)24-38(33)43-40(34)39(27)37-25-35(36(26-42(37)5)41(2,3)4)31-19-17-30(18-20-31)28-12-8-6-9-13-28/h6-26H,1-5H3/q+1.
What are the key properties of 5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium?
5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium has a molecular weight of 558.75 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium is sourced from PubChem (CID 171723653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).