1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene

C20H26 — CID 166010763

IUPAC1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C20H26/c1-19(2,3)16-12-13-18(20(4,5)6)17(14-16)15-10-8-7-9-11-15/h7-14H,1-6H3/i7D,8D,9D,10D,11D
InChIKeyVVUICTIRBNKDNM-RAGZBHKVSA-N
MW271.46 g/mol
LogP5.95
Rot. Bonds1

About 1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene

1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene (PubChem CID 166010763) has the molecular formula C20H26 and a molecular weight of 271.46 g/mol. Its IUPAC name is 1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene
PubChem CID166010763
Molecular FormulaC20H26
Molecular Weight271.46 g/mol
Exact Mass271.23
IUPAC Name1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C20H26/c1-19(2,3)16-12-13-18(20(4,5)6)17(14-16)15-10-8-7-9-11-15/h7-14H,1-6H3/i7D,8D,9D,10D,11D
InChIKeyVVUICTIRBNKDNM-RAGZBHKVSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.46
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 140946173
4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 169001736
1,4-ditert-butyl-2-(2-phenylphenyl)benzene
CID 174563257
N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-amine
CID 164931155
1,4-ditert-butyl-2-(2,5-dimethylphenyl)benzene
CID 173062231
2,10-ditert-butyltetraphenylene
CID 159208403
N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 162698416
9-(2-tert-butylphenyl)-1-(2,3,4,5,6-pentadeuteriophenyl)carbazole;9-(2-tert-butylphenyl)-1-phenylcarbazole;9-(2-tert-butyl-3-phenylphenyl)-1-phenylcarbazole;2,7-ditert-butyl-9-(2,3-ditert-butylphenyl)carbazole
CID 163457521
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
2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine
CID 168780658
N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline
CID 162698540
[4-[2,6-ditert-butyl-10-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-triphenylgermane
CID 176639443

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene (CID 166010763) is 1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2C(C)(C)C)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene?
The InChIKey is VVUICTIRBNKDNM-RAGZBHKVSA-N. The full InChI is InChI=1S/C20H26/c1-19(2,3)16-12-13-18(20(4,5)6)17(14-16)15-10-8-7-9-11-15/h7-14H,1-6H3/i7D,8D,9D,10D,11D.
What are the key properties of 1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene?
1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene has a molecular weight of 271.46 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene is sourced from PubChem (CID 166010763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).