6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole

C42H37N3SSi — CID 140920031

IUPAC6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc(N2C3=NC4C=CC=CC4N3c3ccccc32)ccc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Sc2ccccc2[Si]3(C)C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C42H37N3SSi/c1-26-23-29(44-36-16-8-9-17-37(36)45-35-15-7-6-14-34(35)43-42(44)45)21-22-30(26)32-24-28(3)33(25-27(32)2)31-13-12-20-40-41(31)46-38-18-10-11-19-39(38)47(40,4)5/h6-25,34-35H,1-5H3/i1D3,2D3,3D3
InChIKeyJVXTXVSXRCSPKB-GQALSZNTSA-N
MW652.99 g/mol
LogP9.42
Rot. Bonds6

About 6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole

6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole (PubChem CID 140920031) has the molecular formula C42H37N3SSi and a molecular weight of 652.99 g/mol. Its IUPAC name is 6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole
PubChem CID140920031
Molecular FormulaC42H37N3SSi
Molecular Weight652.99 g/mol
Exact Mass652.30
IUPAC Name6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc(N2C3=NC4C=CC=CC4N3c3ccccc32)ccc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Sc2ccccc2[Si]3(C)C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C42H37N3SSi/c1-26-23-29(44-36-16-8-9-17-37(36)45-35-15-7-6-14-34(35)43-42(44)45)21-22-30(26)32-24-28(3)33(25-27(32)2)31-13-12-20-40-41(31)46-38-18-10-11-19-39(38)47(40,4)5/h6-25,34-35H,1-5H3/i1D3,2D3,3D3
InChIKeyJVXTXVSXRCSPKB-GQALSZNTSA-N
XLogP9.42
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.99
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole with MolForge

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Related Compounds

6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole
CID 140937549
6-[3-(3,5-diphenylphenyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole
CID 121336184
4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine
CID 140831758
1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium
CID 157470173
9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
CID 147184268
5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 140856445
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
14-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-2-methylphenyl]-3-methylphenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 22960229
5-[2-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline;2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-2-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole];5-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[2-spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]-5-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-8-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
CID 159009974
N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline
CID 123782068
2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole
CID 169072048
8-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,17,19-nonaene
CID 129311301

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole (CID 140920031) is 6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1cc(N2C3=NC4C=CC=CC4N3c3ccccc32)ccc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Sc2ccccc2[Si]3(C)C)cc1C([2H])([2H])[2H].
What is the InChIKey of 6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole?
The InChIKey is JVXTXVSXRCSPKB-GQALSZNTSA-N. The full InChI is InChI=1S/C42H37N3SSi/c1-26-23-29(44-36-16-8-9-17-37(36)45-35-15-7-6-14-34(35)43-42(44)45)21-22-30(26)32-24-28(3)33(25-27(32)2)31-13-12-20-40-41(31)46-38-18-10-11-19-39(38)47(40,4)5/h6-25,34-35H,1-5H3/i1D3,2D3,3D3.
What are the key properties of 6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole?
6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole has a molecular weight of 652.99 g/mol, XLogP of 9.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 140920031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).