4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene

C43H36O2 — CID 159611658

IUPAC4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene
SMILES[2H]C([2H])([2H])c1c(-c2ccc(C)c(-c3cccc4c3oc3ccccc34)c2C)ccc(C)c1-c1cccc2c1Oc1ccccc1C2(C)C([2H])([2H])[2H]
InChIInChI=1S/C43H36O2/c1-25-21-23-29(27(3)39(25)33-15-11-14-32-31-13-7-9-19-37(31)44-41(32)33)30-24-22-26(2)40(28(30)4)34-16-12-18-36-42(34)45-38-20-10-8-17-35(38)43(36,5)6/h7-24H,1-6H3/i4D3,5D3
InChIKeyUTINJGXYLKMCHS-RKAHMFOGSA-N
MW590.80 g/mol
LogP12.25
Rot. Bonds5

About 4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene

4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene (PubChem CID 159611658) has the molecular formula C43H36O2 and a molecular weight of 590.80 g/mol. Its IUPAC name is 4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene.

Molecular Properties

Compound Name4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene
PubChem CID159611658
Molecular FormulaC43H36O2
Molecular Weight590.80 g/mol
Exact Mass590.31
IUPAC Name4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene
SMILES[2H]C([2H])([2H])c1c(-c2ccc(C)c(-c3cccc4c3oc3ccccc34)c2C)ccc(C)c1-c1cccc2c1Oc1ccccc1C2(C)C([2H])([2H])[2H]
InChIInChI=1S/C43H36O2/c1-25-21-23-29(27(3)39(25)33-15-11-14-32-31-13-7-9-19-37(31)44-41(32)33)30-24-22-26(2)40(28(30)4)34-16-12-18-36-42(34)45-38-20-10-8-17-35(38)43(36,5)6/h7-24H,1-6H3/i4D3,5D3
InChIKeyUTINJGXYLKMCHS-RKAHMFOGSA-N
XLogP12.25
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

10-[2,6-dimethyl-3-[4-methyl-3-[9-methyl-9-(trideuteriomethyl)xanthen-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]-6,12,12-trimethylbenzo[c][1,5,2]benzodioxaborocine
CID 161287571
9-[3-[4-methyl-3-[9-methyl-9-(trideuteriomethyl)xanthen-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]carbazole
CID 158992744
1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine
CID 140937561
4-[3-[3-([1]benzothiolo[2,3-b][1]benzothiol-4-yl)-2,4-bis(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-9,9-bis(trideuteriomethyl)xanthene
CID 168793067
4-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]dibenzofuran
CID 59195065
2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile
CID 163849567
4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 142384701
4-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]dibenzofuran
CID 59195028
N-dibenzofuran-4-ylspiro[fluorene-9,9'-xanthene]-4'-amine
CID 169305044
3'-[2-(2-dibenzofuran-4-ylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 177297795
4-dibenzofuran-4-yl-6-(2,4-diphenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 167348949
2-dibenzofuran-3-yl-4-[6-(9,9-dimethylxanthen-3-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 165382201

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene?
The IUPAC name of 4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene (CID 159611658) is 4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene.
What is the SMILES notation for 4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene?
The canonical SMILES for 4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene is [2H]C([2H])([2H])c1c(-c2ccc(C)c(-c3cccc4c3oc3ccccc34)c2C)ccc(C)c1-c1cccc2c1Oc1ccccc1C2(C)C([2H])([2H])[2H].
What is the InChIKey of 4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene?
The InChIKey is UTINJGXYLKMCHS-RKAHMFOGSA-N. The full InChI is InChI=1S/C43H36O2/c1-25-21-23-29(27(3)39(25)33-15-11-14-32-31-13-7-9-19-37(31)44-41(32)33)30-24-22-26(2)40(28(30)4)34-16-12-18-36-42(34)45-38-20-10-8-17-35(38)43(36,5)6/h7-24H,1-6H3/i4D3,5D3.
What are the key properties of 4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene?
4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene has a molecular weight of 590.80 g/mol, XLogP of 12.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene is sourced from PubChem (CID 159611658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).