4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline

C42H53N — CID 165073723

IUPAC4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline
SMILES[2H]C([2H])([2H])c1ccc2c(C)c(C(C)(C)C)cc(C(C)(C)C([2H])([2H])[2H])c2n1.[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(C(C)(C)C)c(C)c2ccccc12
InChIInChI=1S/C23H26.C19H27N/c1-15-10-9-11-16(2)22(15)20-14-21(23(4,5)6)17(3)18-12-7-8-13-19(18)20;1-12-9-10-14-13(2)15(18(3,4)5)11-16(17(14)20-12)19(6,7)8/h7-14H,1-6H3;9-11H,1-8H3/i1D3,2D3;1D3,6D3
InChIKeyTYMLAEHQQJPPMO-FATSREHESA-N
MW583.97 g/mol
LogP12.18
Rot. Bonds4

About 4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline

4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline (PubChem CID 165073723) has the molecular formula C42H53N and a molecular weight of 583.97 g/mol. Its IUPAC name is 4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline.

Molecular Properties

Compound Name4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline
PubChem CID165073723
Molecular FormulaC42H53N
Molecular Weight583.97 g/mol
Exact Mass583.49
IUPAC Name4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline
SMILES[2H]C([2H])([2H])c1ccc2c(C)c(C(C)(C)C)cc(C(C)(C)C([2H])([2H])[2H])c2n1.[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(C(C)(C)C)c(C)c2ccccc12
InChIInChI=1S/C23H26.C19H27N/c1-15-10-9-11-16(2)22(15)20-14-21(23(4,5)6)17(3)18-12-7-8-13-19(18)20;1-12-9-10-14-13(2)15(18(3,4)5)11-16(17(14)20-12)19(6,7)8/h7-14H,1-6H3;9-11H,1-8H3/i1D3,2D3;1D3,6D3
InChIKeyTYMLAEHQQJPPMO-FATSREHESA-N
XLogP12.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.97
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline with MolForge

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Related Compounds

2-tert-butyl-1-methyl-4-(3,3,5,5-tetramethylcyclohexyl)naphthalene;6,8-ditert-butyl-2,5-dimethylquinoline
CID 158696122
4-(2-tert-butyl-6-methylphenyl)-2,9-dimethyl-7-(2-methyl-6-propan-2-ylphenyl)-1,10-phenanthroline
CID 118927448
7-tert-butyl-6-methyl-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 170521010
6,8-ditert-butyl-2-methylquinoline
CID 167019178
2,4-dimethyl-8-(trifluoromethyl)quinoline;ethane
CID 142222859
2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779211
2,4-ditert-butyl-1,6,7-trimethylnaphthalene
CID 171579051
1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butyl-2,6-dimethylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine
CID 176876553
CID 149338309
CID 149338309
10-[2,6-bis(trideuteriomethyl)phenyl]-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 176846455
5-tert-butyl-2-methylquinolin-8-ol
CID 59538406
2-tert-butyl-4,8-dimethylquinoline
CID 59432974

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline?
The IUPAC name of 4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline (CID 165073723) is 4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline.
What is the SMILES notation for 4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline?
The canonical SMILES for 4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline is [2H]C([2H])([2H])c1ccc2c(C)c(C(C)(C)C)cc(C(C)(C)C([2H])([2H])[2H])c2n1.[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(C(C)(C)C)c(C)c2ccccc12.
What is the InChIKey of 4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline?
The InChIKey is TYMLAEHQQJPPMO-FATSREHESA-N. The full InChI is InChI=1S/C23H26.C19H27N/c1-15-10-9-11-16(2)22(15)20-14-21(23(4,5)6)17(3)18-12-7-8-13-19(18)20;1-12-9-10-14-13(2)15(18(3,4)5)11-16(17(14)20-12)19(6,7)8/h7-14H,1-6H3;9-11H,1-8H3/i1D3,2D3;1D3,6D3.
What are the key properties of 4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline?
4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline has a molecular weight of 583.97 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(trideuteriomethyl)phenyl]-2-tert-butyl-1-methylnaphthalene;6-tert-butyl-5-methyl-2-(trideuteriomethyl)-8-(1,1,1-trideuterio-2-methylpropan-2-yl)quinoline is sourced from PubChem (CID 165073723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).