1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene

C22H15Cl — CID 171417682

IUPAC1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3cccc(Cl)c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C22H15Cl/c23-18-10-6-9-17(15-18)20-14-13-19(16-7-2-1-3-8-16)21-11-4-5-12-22(20)21/h1-15H/i1D,2D,3D,4D,5D,7D,8D,11D,12D,13D,14D
InChIKeyILCMNVALUNVUPJ-FRLRQXGNSA-N
MW325.88 g/mol
LogP6.83
Rot. Bonds2

About 1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene

1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene (PubChem CID 171417682) has the molecular formula C22H15Cl and a molecular weight of 325.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene
PubChem CID171417682
Molecular FormulaC22H15Cl
Molecular Weight325.88 g/mol
Exact Mass325.16
IUPAC Name1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3cccc(Cl)c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C22H15Cl/c23-18-10-6-9-17(15-18)20-14-13-19(16-7-2-1-3-8-16)21-11-4-5-12-22(20)21/h1-15H/i1D,2D,3D,4D,5D,7D,8D,11D,12D,13D,14D
InChIKeyILCMNVALUNVUPJ-FRLRQXGNSA-N
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.88
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,5,6,7,8-heptadeuterionaphthalene
CID 169040063
1-[3-(4-chlorophenyl)phenyl]-2,3,4,5,6,7,8-heptadeuterionaphthalene
CID 168846070
1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran
CID 171731297
1-chloro-3-(2-phenylphenyl)benzene
CID 69293962
1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 153474303
4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine
CID 171442521
4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran
CID 170653880
2-chloro-4-(3-naphthalen-1-ylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171730934
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(6,7,8-trideuterio-5-naphthalen-2-ylnaphthalen-1-yl)anthracene
CID 176726667
4-(3-chlorophenyl)dibenzothiophene
CID 118232411
1,2,3,4,5-pentadeuterio-6-(5-methyl-2-phenylphenyl)benzene
CID 170941931
6-(4-chlorophenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 171722122

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene?
The IUPAC name of 1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene (CID 171417682) is 1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene.
What is the SMILES notation for 1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene?
The canonical SMILES for 1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3cccc(Cl)c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].
What is the InChIKey of 1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene?
The InChIKey is ILCMNVALUNVUPJ-FRLRQXGNSA-N. The full InChI is InChI=1S/C22H15Cl/c23-18-10-6-9-17(15-18)20-14-13-19(16-7-2-1-3-8-16)21-11-4-5-12-22(20)21/h1-15H/i1D,2D,3D,4D,5D,7D,8D,11D,12D,13D,14D.
What are the key properties of 1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene?
1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene has a molecular weight of 325.88 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalene is sourced from PubChem (CID 171417682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).