5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C40H56N+ — CID 177270944

IUPAC5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2ccc(C(C)(C)C)c[n+]2C)cc1-c1c2c(cc3c1C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C40H56N/c1-25-21-26(2)29(22-28(25)32-16-15-27(24-41(32)14)36(3,4)5)33-34-30(37(6,7)17-19-39(34,10)11)23-31-35(33)40(12,13)20-18-38(31,8)9/h15-16,21-24H,17-20H2,1-14H3/q+1/i2D3
InChIKeyWLXDGCRZHZADRS-BMSJAHLVSA-N
MW553.91 g/mol
LogP10.46
Rot. Bonds3

About 5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium

5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 177270944) has the molecular formula C40H56N+ and a molecular weight of 553.91 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID177270944
Molecular FormulaC40H56N+
Molecular Weight553.91 g/mol
Exact Mass553.46
IUPAC Name5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2ccc(C(C)(C)C)c[n+]2C)cc1-c1c2c(cc3c1C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C40H56N/c1-25-21-26(2)29(22-28(25)32-16-15-27(24-41(32)14)36(3,4)5)33-34-30(37(6,7)17-19-39(34,10)11)23-31-35(33)40(12,13)20-18-38(31,8)9/h15-16,21-24H,17-20H2,1-14H3/q+1/i2D3
InChIKeyWLXDGCRZHZADRS-BMSJAHLVSA-N
XLogP10.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium
CID 177074971
5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 176822713
5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074933
1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 155773454
5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine
CID 169300729
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)pyridin-1-ium
CID 177271015
5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium
CID 177074928
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
CID 167357472
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine
CID 169300664

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 177270944) is 5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2ccc(C(C)(C)C)c[n+]2C)cc1-c1c2c(cc3c1C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is WLXDGCRZHZADRS-BMSJAHLVSA-N. The full InChI is InChI=1S/C40H56N/c1-25-21-26(2)29(22-28(25)32-16-15-27(24-41(32)14)36(3,4)5)33-34-30(37(6,7)17-19-39(34,10)11)23-31-35(33)40(12,13)20-18-38(31,8)9/h15-16,21-24H,17-20H2,1-14H3/q+1/i2D3.
What are the key properties of 5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 553.91 g/mol, XLogP of 10.46, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 177270944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).