3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran

C27H22O — CID 162709557

IUPAC3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran
SMILES[2H]C([2H])([2H])c1cccc(-c2cccc3c2oc2cc(C([2H])(C)c4ccccc4)ccc23)c1
InChIInChI=1S/C27H22O/c1-18-8-6-11-22(16-18)23-12-7-13-25-24-15-14-21(17-26(24)28-27(23)25)19(2)20-9-4-3-5-10-20/h3-17,19H,1-2H3/i1D3,19D
InChIKeyKLIOIHAAUCFDND-XWAQUYIZSA-N
MW366.50 g/mol
LogP7.71
Rot. Bonds4

About 3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran

3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran (PubChem CID 162709557) has the molecular formula C27H22O and a molecular weight of 366.50 g/mol. Its IUPAC name is 3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran.

Molecular Properties

Compound Name3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran
PubChem CID162709557
Molecular FormulaC27H22O
Molecular Weight366.50 g/mol
Exact Mass366.19
IUPAC Name3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran
SMILES[2H]C([2H])([2H])c1cccc(-c2cccc3c2oc2cc(C([2H])(C)c4ccccc4)ccc23)c1
InChIInChI=1S/C27H22O/c1-18-8-6-11-22(16-18)23-12-7-13-25-24-15-14-21(17-26(24)28-27(23)25)19(2)20-9-4-3-5-10-20/h3-17,19H,1-2H3/i1D3,19D
InChIKeyKLIOIHAAUCFDND-XWAQUYIZSA-N
XLogP7.71
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[7-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-4-(2-deuteriopropan-2-yl)pyridine
CID 162708190
6-naphthalen-2-yl-3-propan-2-yldibenzofuran
CID 164821911
2-(7-phenyldibenzofuran-4-yl)-4-(trideuteriomethyl)pyridine
CID 166573759
4-[4-[1-(4-phenylphenyl)ethyl]phenyl]dibenzofuran
CID 174178014
8-[3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridine
CID 90139242
4-[3-[4-[bis(4-phenylphenyl)methyl]phenyl]phenyl]dibenzofuran
CID 168845323
4-[3-[3-[bis[4-(4-phenylphenyl)phenyl]methyl]phenyl]phenyl]dibenzofuran
CID 59137078
4-[3-[bis[4-[3-(4-methylphenyl)phenyl]phenyl]methyl]phenyl]dibenzofuran
CID 59136862
4-(2-deuteriopropan-2-yl)-2-[7-[4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]pyridine
CID 166573548
4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-dibenzofuran-4-ylpyridine
CID 177279356
4-[4-[4-(4-propan-2-ylphenyl)phenyl]phenyl]dibenzofuran
CID 67963999
4-[3-[3-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964725

Frequently Asked Questions

What is the IUPAC name of 3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran?
The IUPAC name of 3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran (CID 162709557) is 3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran.
What is the SMILES notation for 3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran?
The canonical SMILES for 3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran is [2H]C([2H])([2H])c1cccc(-c2cccc3c2oc2cc(C([2H])(C)c4ccccc4)ccc23)c1.
What is the InChIKey of 3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran?
The InChIKey is KLIOIHAAUCFDND-XWAQUYIZSA-N. The full InChI is InChI=1S/C27H22O/c1-18-8-6-11-22(16-18)23-12-7-13-25-24-15-14-21(17-26(24)28-27(23)25)19(2)20-9-4-3-5-10-20/h3-17,19H,1-2H3/i1D3,19D.
What are the key properties of 3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran?
3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran has a molecular weight of 366.50 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-deuterio-1-phenylethyl)-6-[3-(trideuteriomethyl)phenyl]dibenzofuran is sourced from PubChem (CID 162709557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).