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

C45H36OS2 — CID 168793067

IUPAC4-[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
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])[2H])c(-c3cccc4c3sc3sc5ccccc5c34)c2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1-c1cccc2c1Oc1ccccc1C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C45H36OS2/c1-25-21-23-29(27(3)39(25)32-14-12-18-36-42(32)46-37-19-9-8-17-35(37)45(36,5)6)30-24-22-26(2)40(28(30)4)33-15-11-16-34-41-31-13-7-10-20-38(31)47-44(41)48-43(33)34/h7-24H,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3
InChIKeyLQDLFXQYRCQDBT-NBDUPMGQSA-N
MW675.03 g/mol
LogP13.94
Rot. Bonds9

About 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

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 (PubChem CID 168793067) has the molecular formula C45H36OS2 and a molecular weight of 675.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID168793067
Molecular FormulaC45H36OS2
Molecular Weight675.03 g/mol
Exact Mass674.33
IUPAC Name4-[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
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])[2H])c(-c3cccc4c3sc3sc5ccccc5c34)c2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1-c1cccc2c1Oc1ccccc1C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C45H36OS2/c1-25-21-23-29(27(3)39(25)32-14-12-18-36-42(32)46-37-19-9-8-17-35(37)45(36,5)6)30-24-22-26(2)40(28(30)4)33-15-11-16-34-41-31-13-7-10-20-38(31)47-44(41)48-43(33)34/h7-24H,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3
InChIKeyLQDLFXQYRCQDBT-NBDUPMGQSA-N
XLogP13.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.03
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-dibenzofuran-4-yl-2,4-dimethylphenyl)-6-methyl-2-(trideuteriomethyl)phenyl]-9-methyl-9-(trideuteriomethyl)xanthene
CID 159611658
9-[3-[4-methyl-3-[9-methyl-9-(trideuteriomethyl)xanthen-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]carbazole
CID 158992744
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
4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]
CID 167340465
4-(1-chlorodibenzothiophen-4-yl)spiro[fluorene-9,9'-xanthene]
CID 166844661
bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
CID 140831756
3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene]
CID 157302108
4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
CID 142384701
[1]benzothiolo[2,3-b][1]benzothiole
CID 683562
3-[2-(2-dibenzothiophen-1-ylphenyl)phenyl]-9,9-dimethylxanthene
CID 177298182
3,9-dimethyl-4-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-9-(trideuteriomethyl)xanthene;10,10-dimethyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzo[b][1,4]benzoxasiline;9,9-dimethyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)thioxanthene;10-methyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10-(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 158633340

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])[2H])c(-c3cccc4c3sc3sc5ccccc5c34)c2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1-c1cccc2c1Oc1ccccc1C2(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is LQDLFXQYRCQDBT-NBDUPMGQSA-N. The full InChI is InChI=1S/C45H36OS2/c1-25-21-23-29(27(3)39(25)32-14-12-18-36-42(32)46-37-19-9-8-17-35(37)45(36,5)6)30-24-22-26(2)40(28(30)4)33-15-11-16-34-41-31-13-7-10-20-38(31)47-44(41)48-43(33)34/h7-24H,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3.
What are the key properties of 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?
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 has a molecular weight of 675.03 g/mol, XLogP of 13.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168793067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).