[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane

C48H39N3SSi — CID 168793247

IUPAC[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane
SMILES[2H]C([2H])([2H])c1ccc([Si](c2ccccc2)(c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)C([2H])([2H])[2H])cc1-c1cccc2c1Sc1ccccc1C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C48H39N3SSi/c1-32-28-29-36(31-38(32)37-20-15-22-40-46(37)52-45-27-13-8-21-39(45)48(40,2)3)53(4,34-17-6-5-7-18-34)35-19-14-16-33(30-35)50-43-25-11-12-26-44(43)51-42-24-10-9-23-41(42)49-47(50)51/h5-31H,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyYHBZNKSPHLHVJD-MGKWXGLJSA-N
MW730.09 g/mol
LogP10.30
Rot. Bonds9

About [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane (PubChem CID 168793247) has the molecular formula C48H39N3SSi and a molecular weight of 730.09 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane.

Molecular Properties

Compound Name[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane
PubChem CID168793247
Molecular FormulaC48H39N3SSi
Molecular Weight730.09 g/mol
Exact Mass729.34
IUPAC Name[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane
SMILES[2H]C([2H])([2H])c1ccc([Si](c2ccccc2)(c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)C([2H])([2H])[2H])cc1-c1cccc2c1Sc1ccccc1C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C48H39N3SSi/c1-32-28-29-36(31-38(32)37-20-15-22-40-46(37)52-45-27-13-8-21-39(45)48(40,2)3)53(4,34-17-6-5-7-18-34)35-19-14-16-33(30-35)50-43-25-11-12-26-44(43)51-42-24-10-9-23-41(42)49-47(50)51/h5-31H,1-4H3/i1D3,2D3,3D3,4D3
InChIKeyYHBZNKSPHLHVJD-MGKWXGLJSA-N
XLogP10.30
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.09
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-methyl-phenyl-[3-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-4-(trideuteriomethyl)phenyl]silane
CID 140937535
5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 140920023
[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane
CID 161076651
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane;[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-(trideuteriomethyl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-dimethylsilane;[3-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-4-(1-deuteriocyclopentyl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-methyl-phenylsilane;[3-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-4-(trideuteriomethyl)phenyl]-[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
CID 158071504
[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-(trideuteriomethyl)phenyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)silane
CID 140937397
bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilane
CID 153462912
5-[3-[2-[5,6-diphenyl-3-(trideuteriomethyl)indolo[2,3-b]indol-2-yl]-6-phenyl-3-(trideuteriomethyl)indolo[2,3-b]indol-5-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 153494850
5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 167413458
[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzimidazolo[1,2-a]benzimidazol-5-yl]phenyl]-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilane
CID 153462949
[3-[3,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]phenyl]-triphenylsilane
CID 171405556
[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-tert-butylphenyl]-diphenylsilane
CID 168793188
5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140947699

Frequently Asked Questions

What is the IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane?
The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane (CID 168793247) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane.
What is the SMILES notation for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane?
The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane is [2H]C([2H])([2H])c1ccc([Si](c2ccccc2)(c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)C([2H])([2H])[2H])cc1-c1cccc2c1Sc1ccccc1C2(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane?
The InChIKey is YHBZNKSPHLHVJD-MGKWXGLJSA-N. The full InChI is InChI=1S/C48H39N3SSi/c1-32-28-29-36(31-38(32)37-20-15-22-40-46(37)52-45-27-13-8-21-39(45)48(40,2)3)53(4,34-17-6-5-7-18-34)35-19-14-16-33(30-35)50-43-25-11-12-26-44(43)51-42-24-10-9-23-41(42)49-47(50)51/h5-31H,1-4H3/i1D3,2D3,3D3,4D3.
What are the key properties of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane?
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane has a molecular weight of 730.09 g/mol, XLogP of 10.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane is sourced from PubChem (CID 168793247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).