1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene

C12H12 — CID 54237311

IUPAC1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene
SMILES[2H]c1c([2H])c([2H])c2c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D
InChIKeyQNLZIZAQLLYXTC-CLWNCLMISA-N
MW168.30 g/mol
LogP3.46
Rot. Bonds2

About 1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene

1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene (PubChem CID 54237311) has the molecular formula C12H12 and a molecular weight of 168.30 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene
PubChem CID54237311
Molecular FormulaC12H12
Molecular Weight168.30 g/mol
Exact Mass168.17
IUPAC Name1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene
SMILES[2H]c1c([2H])c([2H])c2c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D
InChIKeyQNLZIZAQLLYXTC-CLWNCLMISA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene 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-bromo-3,4,5,6,7,8-hexadeuterio-2-methoxynaphthalene
CID 176840971
1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-2-ol
CID 71751562
4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 160866129
1,2,3,4,5,6,7,8-octadeuterio-9,10-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene
CID 156656903
1,2,4,5,7,8,10,11,13,14,15,22-dodecadeuteriohexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 12073192
1,2,3,5,6,7,8,9,10-nonadeuteriobenzo[f]quinoline
CID 15555077
trimethyl-(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-2-yl)oxysilane
CID 141327183
1,2-dideuterio-3,4,5,6-tetramethylbenzene
CID 161147977
2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline
CID 122524424
1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene
CID 102601121
2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline
CID 122524422
1,2,3,4,5,6,8,9-octadeuterionaphtho[1,2-b][1]benzofuran
CID 171430948

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene?
The IUPAC name of 1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene (CID 54237311) is 1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene.
What is the SMILES notation for 1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene?
The canonical SMILES for 1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene is [2H]c1c([2H])c([2H])c2c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene?
The InChIKey is QNLZIZAQLLYXTC-CLWNCLMISA-N. The full InChI is InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D.
What are the key properties of 1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene?
1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene has a molecular weight of 168.30 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexadeuterio-7,8-bis(trideuteriomethyl)naphthalene is sourced from PubChem (CID 54237311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).