4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine

C40H30O2S2 — CID 140831758

IUPAC4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine
SMILES[2H]C([2H])([2H])c1cc(-c2cccc3c2Oc2ccccc2S3)c(C([2H])([2H])[2H])cc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Oc2ccccc2S3)cc1C([2H])([2H])[2H]
InChIInChI=1S/C40H30O2S2/c1-23-21-31(25(3)19-29(23)27-11-9-17-37-39(27)41-33-13-5-7-15-35(33)43-37)32-22-24(2)30(20-26(32)4)28-12-10-18-38-40(28)42-34-14-6-8-16-36(34)44-38/h5-22H,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyCYEZQLIZSSGXNH-MGKWXGLJSA-N
MW618.89 g/mol
LogP12.44
Rot. Bonds7

About 4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine

4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine (PubChem CID 140831758) has the molecular formula C40H30O2S2 and a molecular weight of 618.89 g/mol. Its IUPAC name is 4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine.

Molecular Properties

Compound Name4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine
PubChem CID140831758
Molecular FormulaC40H30O2S2
Molecular Weight618.89 g/mol
Exact Mass618.24
IUPAC Name4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine
SMILES[2H]C([2H])([2H])c1cc(-c2cccc3c2Oc2ccccc2S3)c(C([2H])([2H])[2H])cc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Oc2ccccc2S3)cc1C([2H])([2H])[2H]
InChIInChI=1S/C40H30O2S2/c1-23-21-31(25(3)19-29(23)27-11-9-17-37-39(27)41-33-13-5-7-15-35(33)43-37)32-22-24(2)30(20-26(32)4)28-12-10-18-38-40(28)42-34-14-6-8-16-36(34)44-38/h5-22H,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyCYEZQLIZSSGXNH-MGKWXGLJSA-N
XLogP12.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.89
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(4-tert-butyl-3-dibenzo-p-dioxin-1-ylphenyl)-diphenylsilane;bis[4-tert-butyl-3-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-diphenylsilane;bis(4-tert-butyl-3-phenoxathiin-4-ylphenyl)-diphenylsilane;1-[4-[4-thianthren-1-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]thianthrene
CID 158745587
4-phenoxathiin-4-ylphenol
CID 134915500
2-chloro-5-phenoxathiin-4-ylpyrimidine
CID 88923607
N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 118133947
4-phenoxathiin-4-ylquinazolin-2-amine
CID 69186251
1-phenoxathiin-4-ylnaphthalen-2-ol
CID 89495024
5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine
CID 88923208
4-[4-[4-[9,9-bis(trideuteriomethyl)xanthen-4-yl]-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 168793202
bis[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane;bis(4-tert-butyl-3-phenoxathiin-4-ylphenyl)-diphenylsilane;bis(4-tert-butyl-3-thianthren-1-ylphenyl)-diphenylsilane;3-tert-butyl-4-[3-[5-(3-tert-butyl-9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]-9,9-dimethylxanthene
CID 157157714
bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
CID 140831756
N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine
CID 123880201
4-fluoro-2-phenoxathiin-4-yl-6-triphenylen-2-ylpyridine
CID 88923617

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine?
The IUPAC name of 4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine (CID 140831758) is 4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine.
What is the SMILES notation for 4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine?
The canonical SMILES for 4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine is [2H]C([2H])([2H])c1cc(-c2cccc3c2Oc2ccccc2S3)c(C([2H])([2H])[2H])cc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Oc2ccccc2S3)cc1C([2H])([2H])[2H].
What is the InChIKey of 4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine?
The InChIKey is CYEZQLIZSSGXNH-MGKWXGLJSA-N. The full InChI is InChI=1S/C40H30O2S2/c1-23-21-31(25(3)19-29(23)27-11-9-17-37-39(27)41-33-13-5-7-15-35(33)43-37)32-22-24(2)30(20-26(32)4)28-12-10-18-38-40(28)42-34-14-6-8-16-36(34)44-38/h5-22H,1-4H3/i1D3,2D3,3D3,4D3.
What are the key properties of 4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine?
4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine has a molecular weight of 618.89 g/mol, XLogP of 12.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine is sourced from PubChem (CID 140831758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).