1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene

C41H50 — CID 176756864

About 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene

1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene (PubChem CID 176756864) has the molecular formula C41H50 and a molecular weight of 549.89 g/mol. Its IUPAC name is 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene.

Molecular Properties

• Compound Name: 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene
• PubChem CID: 176756864
• Molecular Formula: C41H50
• Molecular Weight: 549.89 g/mol
• Exact Mass: 549.44
• IUPAC Name: 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2C(C)(C)C)c([2H])c([2H])c1-c1cccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1C
• InChI: InChI=1S/C41H50/c1-27-32(13-12-14-33(27)30-19-22-35-37(25-30)41(10,11)24-23-40(35,8)9)28-15-17-29(18-16-28)34-21-20-31(38(2,3)4)26-36(34)39(5,6)7/h12-22,25-26H,23-24H2,1-11H3/i15D,16D,17D,18D,20D,21D,26D
• InChIKey: KWRKENGIJHHPRT-AFHMPJPQSA-N
• XLogP: 11.94
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.89
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene?

The IUPAC name of 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene (CID 176756864) is 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene.

What is the SMILES notation for 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene?

The canonical SMILES for 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene is [2H]c1c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2C(C)(C)C)c([2H])c([2H])c1-c1cccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1C.

What is the InChIKey of 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene?

The InChIKey is KWRKENGIJHHPRT-AFHMPJPQSA-N. The full InChI is InChI=1S/C41H50/c1-27-32(13-12-14-33(27)30-19-22-35-37(25-30)41(10,11)24-23-40(35,8)9)28-15-17-29(18-16-28)34-21-20-31(38(2,3)4)26-36(34)39(5,6)7/h12-22,25-26H,23-24H2,1-11H3/i15D,16D,17D,18D,20D,21D,26D.

What are the key properties of 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene?

1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene has a molecular weight of 549.89 g/mol, XLogP of 11.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,4,4-tetramethyl-6-[2-methyl-3-[2,3,5,6-tetradeuterio-4-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]phenyl]-2,3-dihydronaphthalene is sourced from PubChem (CID 176756864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).