4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene

C19H17Cl — CID 100958495

IUPAC4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene
SMILES[2H]c1c([2H])c([2H])c(-c2c(C)c(C)c(Cl)c3cc(C)ccc23)c([2H])c1[2H]
InChIInChI=1S/C19H17Cl/c1-12-9-10-16-17(11-12)19(20)14(3)13(2)18(16)15-7-5-4-6-8-15/h4-11H,1-3H3/i4D,5D,6D,7D,8D
InChIKeyAYDIJBJBNRZTGM-UPKDRLQUSA-N
MW285.83 g/mol
LogP6.09
Rot. Bonds1

About 4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene

4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene (PubChem CID 100958495) has the molecular formula C19H17Cl and a molecular weight of 285.83 g/mol. Its IUPAC name is 4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene.

Molecular Properties

Compound Name4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene
PubChem CID100958495
Molecular FormulaC19H17Cl
Molecular Weight285.83 g/mol
Exact Mass285.13
IUPAC Name4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene
SMILES[2H]c1c([2H])c([2H])c(-c2c(C)c(C)c(Cl)c3cc(C)ccc23)c([2H])c1[2H]
InChIInChI=1S/C19H17Cl/c1-12-9-10-16-17(11-12)19(20)14(3)13(2)18(16)15-7-5-4-6-8-15/h4-11H,1-3H3/i4D,5D,6D,7D,8D
InChIKeyAYDIJBJBNRZTGM-UPKDRLQUSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.83
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4,6-dichloro-2,3-dimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene
CID 100958496
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile
CID 166047050
2,6-dibromo-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 142699048
9-chloro-2,6-dimethyl-10-phenylanthracene
CID 58351152
1,2,3,4,5-pentadeuterio-6-(5-methyl-2-phenylphenyl)benzene
CID 170941931
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,6-diphenylanthracene
CID 140747032
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene
CID 140747027
4-(4-chlorophenyl)-7-methylisoquinoline-1,3-diamine
CID 143290184
1,2,3,4,5-pentadeuterio-6-[2,6-dichloro-3,5-difluoro-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene
CID 176770627
2,9-dimethyl-10-phenylanthracene
CID 58435289
2,3,6-trimethylnaphthalene-1,4-dicarbonitrile
CID 101223785
2-methyl-9,10-bis(4-methylphenyl)phenanthrene
CID 102170161

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene?
The IUPAC name of 4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene (CID 100958495) is 4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene.
What is the SMILES notation for 4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene?
The canonical SMILES for 4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene is [2H]c1c([2H])c([2H])c(-c2c(C)c(C)c(Cl)c3cc(C)ccc23)c([2H])c1[2H].
What is the InChIKey of 4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene?
The InChIKey is AYDIJBJBNRZTGM-UPKDRLQUSA-N. The full InChI is InChI=1S/C19H17Cl/c1-12-9-10-16-17(11-12)19(20)14(3)13(2)18(16)15-7-5-4-6-8-15/h4-11H,1-3H3/i4D,5D,6D,7D,8D.
What are the key properties of 4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene?
4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene has a molecular weight of 285.83 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,3,6-trimethyl-1-(2,3,4,5,6-pentadeuteriophenyl)naphthalene is sourced from PubChem (CID 100958495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).