2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine

C43H51N4O+ — CID 171723786

IUPAC2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)cc1-c1c(C(C)C)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)cc1C(C)C
InChIInChI=1S/C43H51N4O/c1-24(2)31-20-28(39-44-40(42(7,8)9)46-41(45-39)43(10,11)12)21-32(25(3)4)37(31)33-22-34(47(13)23-27(33)6)36-26(5)18-19-30-29-16-14-15-17-35(29)48-38(30)36/h14-25H,1-13H3/q+1/i6D3
InChIKeyCHPCEYJCDBBYJP-UNLAWSRZSA-N
MW642.93 g/mol
LogP11.06
Rot. Bonds6

About 2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine

2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 171723786) has the molecular formula C43H51N4O+ and a molecular weight of 642.93 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine
PubChem CID171723786
Molecular FormulaC43H51N4O+
Molecular Weight642.93 g/mol
Exact Mass642.42
IUPAC Name2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)cc1-c1c(C(C)C)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)cc1C(C)C
InChIInChI=1S/C43H51N4O/c1-24(2)31-20-28(39-44-40(42(7,8)9)46-41(45-39)43(10,11)12)21-32(25(3)4)37(31)33-22-34(47(13)23-27(33)6)36-26(5)18-19-30-29-16-14-15-17-35(29)48-38(30)36/h14-25H,1-13H3/q+1/i6D3
InChIKeyCHPCEYJCDBBYJP-UNLAWSRZSA-N
XLogP11.06
TPSA55.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171723734
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
2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine
CID 166496328
1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 171723861
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
trimethyl-[4-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]phenyl]silane
CID 171723727
4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171723887
[dideuterio-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]methyl]-trimethylsilane
CID 171723743
1-[4-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 167339150
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418225
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine (CID 171723786) is 2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)cc1-c1c(C(C)C)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)cc1C(C)C.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is CHPCEYJCDBBYJP-UNLAWSRZSA-N. The full InChI is InChI=1S/C43H51N4O/c1-24(2)31-20-28(39-44-40(42(7,8)9)46-41(45-39)43(10,11)12)21-32(25(3)4)37(31)33-22-34(47(13)23-27(33)6)36-26(5)18-19-30-29-16-14-15-17-35(29)48-38(30)36/h14-25H,1-13H3/q+1/i6D3.
What are the key properties of 2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine?
2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 642.93 g/mol, XLogP of 11.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-di(propan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 171723786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).