1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene

C72H114 — CID 159557649

About 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene

1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene (PubChem CID 159557649) has the molecular formula C72H114 and a molecular weight of 994.80 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene.

Molecular Properties

• Compound Name: 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
• PubChem CID: 159557649
• Molecular Formula: C72H114
• Molecular Weight: 994.80 g/mol
• Exact Mass: 993.99
• IUPAC Name: 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
• SMILES: CC1CCCC1.CCCC(C)C.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1ccccc1.Cc1ccccc1C.[2H]C([2H])([2H])C(CC)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C
• InChI: InChI=1S/C10H14.C9H12.3C8H10.C7H8.C6H12.C6H14.2C5H12/c1-7-5-8(2)10(4)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-4-5-6(2)3;2*1-4-5(2)3/h5-6H,1-4H3;4-6H,1-3H3;3*3-6H,1-2H3;2-6H,1H3;6H,2-5H2,1H3;6H,4-5H2,1-3H3;2*5H,4H2,1-3H3/i;;;;;;;;2D3,3D3,4D2,5D;2D3,3D3
• InChIKey: MGETZULSUXVJOR-DJSFPIPASA-N
• XLogP: 23.18
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.80
LogP ≤ 5	23.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?

The IUPAC name of 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene (CID 159557649) is 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene.

What is the SMILES notation for 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?

The canonical SMILES for 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene is CC1CCCC1.CCCC(C)C.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1ccccc1.Cc1ccccc1C.[2H]C([2H])([2H])C(CC)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C.

What is the InChIKey of 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?

The InChIKey is MGETZULSUXVJOR-DJSFPIPASA-N. The full InChI is InChI=1S/C10H14.C9H12.3C8H10.C7H8.C6H12.C6H14.2C5H12/c1-7-5-8(2)10(4)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-4-5-6(2)3;2*1-4-5(2)3/h5-6H,1-4H3;4-6H,1-3H3;3*3-6H,1-2H3;2-6H,1H3;6H,2-5H2,1H3;6H,4-5H2,1-3H3;2*5H,4H2,1-3H3/i;;;;;;;;2D3,3D3,4D2,5D;2D3,3D3.

What are the key properties of 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?

1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene has a molecular weight of 994.80 g/mol, XLogP of 23.18, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 159557649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).