4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium

C41H42NO+ — CID 171724054

IUPAC4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2c(C)ccc3c2oc2c(-c4ccccc4)cccc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C41H42NO/c1-26-15-17-35-34-14-10-13-33(30-11-8-7-9-12-30)39(34)43-40(35)38(26)37-24-36(28(3)25-42(37)6)32-18-16-31(23-27(32)2)29-19-21-41(4,5)22-20-29/h7-18,23-25,29H,19-22H2,1-6H3/q+1/i2D3,3D3,18D,29D
InChIKeyXYYFRCIUDNWNFF-OXNXAIAXSA-N
MW572.84 g/mol
LogP11.02
Rot. Bonds6

About 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium

4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 171724054) has the molecular formula C41H42NO+ and a molecular weight of 572.84 g/mol. Its IUPAC name is 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID171724054
Molecular FormulaC41H42NO+
Molecular Weight572.84 g/mol
Exact Mass572.38
IUPAC Name4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2c(C)ccc3c2oc2c(-c4ccccc4)cccc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C41H42NO/c1-26-15-17-35-34-14-10-13-33(30-11-8-7-9-12-30)39(34)43-40(35)38(26)37-24-36(28(3)25-42(37)6)32-18-16-31(23-27(32)2)29-19-21-41(4,5)22-20-29/h7-18,23-25,29H,19-22H2,1-6H3/q+1/i2D3,3D3,18D,29D
InChIKeyXYYFRCIUDNWNFF-OXNXAIAXSA-N
XLogP11.02
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 511.02
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

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
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-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 167357903
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
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
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044129
2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166052022
5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 167357424
[dideuterio-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]methyl]-trimethylsilane
CID 171723743
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 171724054) is 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2c(C)ccc3c2oc2c(-c4ccccc4)cccc23)[n+](C)cc1C([2H])([2H])[2H].
What is the InChIKey of 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is XYYFRCIUDNWNFF-OXNXAIAXSA-N. The full InChI is InChI=1S/C41H42NO/c1-26-15-17-35-34-14-10-13-33(30-11-8-7-9-12-30)39(34)43-40(35)38(26)37-24-36(28(3)25-42(37)6)32-18-16-31(23-27(32)2)29-19-21-41(4,5)22-20-29/h7-18,23-25,29H,19-22H2,1-6H3/q+1/i2D3,3D3,18D,29D.
What are the key properties of 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium?
4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 572.84 g/mol, XLogP of 11.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 171724054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).