1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran

C28H17ClO — CID 171731297

IUPAC1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4ccc5cc(-c6cccc(Cl)c6)ccc5c4)c32)c1[2H]
InChIInChI=1S/C28H17ClO/c29-23-6-3-5-18(17-23)19-11-12-21-16-22(14-13-20(21)15-19)24-8-4-10-27-28(24)25-7-1-2-9-26(25)30-27/h1-17H/i1D,2D,4D,7D,8D,9D,10D
InChIKeyZBBPKFLUEMAZCE-ZVFOJVEISA-N
MW411.94 g/mol
LogP8.73
Rot. Bonds2

About 1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran

1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran (PubChem CID 171731297) has the molecular formula C28H17ClO and a molecular weight of 411.94 g/mol. Its IUPAC name is 1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran.

Molecular Properties

Compound Name1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran
PubChem CID171731297
Molecular FormulaC28H17ClO
Molecular Weight411.94 g/mol
Exact Mass411.14
IUPAC Name1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4ccc5cc(-c6cccc(Cl)c6)ccc5c4)c32)c1[2H]
InChIInChI=1S/C28H17ClO/c29-23-6-3-5-18(17-23)19-11-12-21-16-22(14-13-20(21)15-19)24-8-4-10-27-28(24)25-7-1-2-9-26(25)30-27/h1-17H/i1D,2D,4D,7D,8D,9D,10D
InChIKeyZBBPKFLUEMAZCE-ZVFOJVEISA-N
XLogP8.73
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.94
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,5,6,7,8-heptadeuterionaphthalene
CID 169040063
2-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-1,3,5-triazine
CID 176767444
2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-1,3,5-triazine
CID 176767446
1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 169293319
2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 169053841
1-[3-(4-chlorophenyl)phenyl]-2,3,4,5,6,7,8-heptadeuterionaphthalene
CID 168846070
1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 167406531
1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405486
2-[8-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 172512185
1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167406585
4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline
CID 170541900
1,2,3,6,7,8-hexadeuterio-9-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405272

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran?
The IUPAC name of 1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran (CID 171731297) is 1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran.
What is the SMILES notation for 1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran?
The canonical SMILES for 1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4ccc5cc(-c6cccc(Cl)c6)ccc5c4)c32)c1[2H].
What is the InChIKey of 1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran?
The InChIKey is ZBBPKFLUEMAZCE-ZVFOJVEISA-N. The full InChI is InChI=1S/C28H17ClO/c29-23-6-3-5-18(17-23)19-11-12-21-16-22(14-13-20(21)15-19)24-8-4-10-27-28(24)25-7-1-2-9-26(25)30-27/h1-17H/i1D,2D,4D,7D,8D,9D,10D.
What are the key properties of 1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran?
1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran has a molecular weight of 411.94 g/mol, XLogP of 8.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran is sourced from PubChem (CID 171731297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).