tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene

C97H112 — CID 163693105

About tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene

tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene (PubChem CID 163693105) has the molecular formula C97H112 and a molecular weight of 1314.18 g/mol. Its IUPAC name is tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene.

Molecular Properties

• Compound Name: tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene
• PubChem CID: 163693105
• Molecular Formula: C97H112
• Molecular Weight: 1314.18 g/mol
• Exact Mass: 1313.10
• IUPAC Name: tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene
• SMILES: CC(C)(C)c1ccccc1.[2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1ccccc1.[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2C(C)(C)C)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccccc2C(C)(C)C)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C(C)(C)C)c(-c2ccccc2)c1[2H].[2H]c1c([2H])c([2H])c(C)c([2H])c1[2H]
• InChI: InChI=1S/5C16H18.C10H14.C7H8/c3*1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13;2*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-10(2,3)9-7-5-4-6-8-9;1-7-5-3-2-4-6-7/h5*4-12H,1-3H3;4-8H,1-3H3;2-6H,1H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D;4D,5D,6D,9D,10D;7D,8D,11D,12D;4D,5D,6D,7D,8D,9D,10D,11D,12D;9D,10D,11D,12D;;2D,3D,4D,5D,6D
• InChIKey: JUQNPMMLEDTELD-IGJFKBJHSA-N
• XLogP: 28.23
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1314.18
LogP ≤ 5	28.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene?

The IUPAC name of tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene (CID 163693105) is tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene.

What is the SMILES notation for tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene?

The canonical SMILES for tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene is CC(C)(C)c1ccccc1.[2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1ccccc1.[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2C(C)(C)C)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccccc2C(C)(C)C)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C(C)(C)C)c(-c2ccccc2)c1[2H].[2H]c1c([2H])c([2H])c(C)c([2H])c1[2H].

What is the InChIKey of tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene?

The InChIKey is JUQNPMMLEDTELD-IGJFKBJHSA-N. The full InChI is InChI=1S/5C16H18.C10H14.C7H8/c3*1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13;2*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-10(2,3)9-7-5-4-6-8-9;1-7-5-3-2-4-6-7/h5*4-12H,1-3H3;4-8H,1-3H3;2-6H,1H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D;4D,5D,6D,9D,10D;7D,8D,11D,12D;4D,5D,6D,7D,8D,9D,10D,11D,12D;9D,10D,11D,12D;;2D,3D,4D,5D,6D.

What are the key properties of tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene?

tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene has a molecular weight of 1314.18 g/mol, XLogP of 28.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene is sourced from PubChem (CID 163693105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).