6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene

C42H34S — CID 158983834

IUPAC6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene
SMILES[2H]C([2H])([2H])c1cc2c(cc1-c1ccc3c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-3)C(C)(C)c1ccc(C([2H])([2H])C)cc1S2
InChIInChI=1S/C42H34S/c1-5-27-18-21-38-41(23-27)43-40-22-26(2)36(25-39(40)42(38,3)4)28-19-20-35-33-16-9-8-14-31(33)29-12-6-7-13-30(29)32-15-10-11-17-34(32)37(35)24-28/h6-25H,5H2,1-4H3/b31-29-,32-30-,35-33-,37-34-/i2D3,5D2
InChIKeyGFCRKNIYJSOZBD-WYZISAPJSA-N
MW575.83 g/mol
LogP12.00
Rot. Bonds3

About 6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene

6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene (PubChem CID 158983834) has the molecular formula C42H34S and a molecular weight of 575.83 g/mol. Its IUPAC name is 6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene.

Molecular Properties

Compound Name6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene
PubChem CID158983834
Molecular FormulaC42H34S
Molecular Weight575.83 g/mol
Exact Mass575.27
IUPAC Name6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene
SMILES[2H]C([2H])([2H])c1cc2c(cc1-c1ccc3c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-3)C(C)(C)c1ccc(C([2H])([2H])C)cc1S2
InChIInChI=1S/C42H34S/c1-5-27-18-21-38-41(23-27)43-40-22-26(2)36(25-39(40)42(38,3)4)28-19-20-35-33-16-9-8-14-31(33)29-12-6-7-13-30(29)32-15-10-11-17-34(32)37(35)24-28/h6-25H,5H2,1-4H3/b31-29-,32-30-,35-33-,37-34-/i2D3,5D2
InChIKeyGFCRKNIYJSOZBD-WYZISAPJSA-N
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.83
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)xanthene;(9,9-dimethylxanthen-4-yl)-[3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane;4'-tetraphenylen-2-yl-3',6'-bis(trideuteriomethyl)spiro[9H-anthracene-10,9'-thioxanthene];4'-tetraphenylen-2-yl-3',7'-bis(trideuteriomethyl)spiro[10H-benzo[b][1]benzosiline-5,10'-benzo[b][1,4]benzothiasiline]
CID 157296608
3,9,9-trimethyl-2,7-bis(3,9,9-trimethylfluoren-2-yl)fluorene
CID 59782429
3,6-bis(9,9-dimethylfluoren-3-yl)-9-methylidenethioxanthene
CID 166805659
2-[3,6,9,9-tetrakis(trideuteriomethyl)xanthen-4-yl]-5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthene
CID 168793077
9,9,10,10-tetramethyl-2,6-bis(2-phenylphenyl)anthracene
CID 59649045
2-(9,9-dimethylfluoren-2-yl)-7-[7-[9,9-dimethyl-7-(2-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58881021
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 166908242
9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile
CID 163512881
9,9,10,10-tetramethyl-2,6-dinaphthalen-1-ylanthracene
CID 59649099
2-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]-7-(2,5-diphenylphenyl)-9,9-dimethylfluorene
CID 58881189
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-[4-[4-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]phenyl]phenyl]-9,9-dimethyl-7-(2-phenylphenyl)fluorene
CID 58880971

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene?
The IUPAC name of 6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene (CID 158983834) is 6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene.
What is the SMILES notation for 6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene?
The canonical SMILES for 6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene is [2H]C([2H])([2H])c1cc2c(cc1-c1ccc3c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-3)C(C)(C)c1ccc(C([2H])([2H])C)cc1S2.
What is the InChIKey of 6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene?
The InChIKey is GFCRKNIYJSOZBD-WYZISAPJSA-N. The full InChI is InChI=1S/C42H34S/c1-5-27-18-21-38-41(23-27)43-40-22-26(2)36(25-39(40)42(38,3)4)28-19-20-35-33-16-9-8-14-31(33)29-12-6-7-13-30(29)32-15-10-11-17-34(32)37(35)24-28/h6-25H,5H2,1-4H3/b31-29-,32-30-,35-33-,37-34-/i2D3,5D2.
What are the key properties of 6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene?
6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene has a molecular weight of 575.83 g/mol, XLogP of 12.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)thioxanthene is sourced from PubChem (CID 158983834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).