4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]

C61H42S2Si — CID 140947611

IUPAC4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]
SMILES[2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Sc1ccccc1[Si]21c2ccccc2Sc2ccccc21
InChIInChI=1S/C61H42S2Si/c1-41-34-39-56-61(63-52-30-16-19-33-55(52)64(56)53-31-17-14-28-50(53)62-51-29-15-18-32-54(51)64)57(41)47-37-35-43(36-38-47)49-40-48(42-20-6-2-7-21-42)58(44-22-8-3-9-23-44)60(46-26-12-5-13-27-46)59(49)45-24-10-4-11-25-45/h2-40H,1H3/i1D3
InChIKeyFEUXMYVHLBVOGA-FIBGUPNXSA-N
MW870.25 g/mol
LogP14.30
Rot. Bonds7

About 4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]

4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline] (PubChem CID 140947611) has the molecular formula C61H42S2Si and a molecular weight of 870.25 g/mol. Its IUPAC name is 4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline].

Molecular Properties

Compound Name4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]
PubChem CID140947611
Molecular FormulaC61H42S2Si
Molecular Weight870.25 g/mol
Exact Mass869.27
IUPAC Name4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]
SMILES[2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Sc1ccccc1[Si]21c2ccccc2Sc2ccccc21
InChIInChI=1S/C61H42S2Si/c1-41-34-39-56-61(63-52-30-16-19-33-55(52)64(56)53-31-17-14-28-50(53)62-51-29-15-18-32-54(51)64)57(41)47-37-35-43(36-38-47)49-40-48(42-20-6-2-7-21-42)58(44-22-8-3-9-23-44)60(46-26-12-5-13-27-46)59(49)45-24-10-4-11-25-45/h2-40H,1H3/i1D3
InChIKeyFEUXMYVHLBVOGA-FIBGUPNXSA-N
XLogP14.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.25
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline]
CID 140947663
9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline]
CID 140947667
methane;1,2,3,4,5-pentakis-phenylbenzene;1,2,4,5-tetraphenylbenzene
CID 161142859
10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 140947679
1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium
CID 157470173
N,N-bis(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-2-amine
CID 153221208
N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-2-amine
CID 149430365
N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine
CID 148832286
10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline
CID 177291230
6-tert-butyl-1-(2,3,4,5-tetraphenylphenyl)azulene
CID 12023823
4-[3-[3-(4-hydroxyphenyl)-2,4,5-triphenylphenyl]-2,5,6-triphenylphenyl]phenol
CID 135173030
10-(4-diphenylphosphorylphenyl)-1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153300205

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]?
The IUPAC name of 4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline] (CID 140947611) is 4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline].
What is the SMILES notation for 4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]?
The canonical SMILES for 4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline] is [2H]C([2H])([2H])c1ccc2c(c1-c1ccc(-c3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Sc1ccccc1[Si]21c2ccccc2Sc2ccccc21.
What is the InChIKey of 4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]?
The InChIKey is FEUXMYVHLBVOGA-FIBGUPNXSA-N. The full InChI is InChI=1S/C61H42S2Si/c1-41-34-39-56-61(63-52-30-16-19-33-55(52)64(56)53-31-17-14-28-50(53)62-51-29-15-18-32-54(51)64)57(41)47-37-35-43(36-38-47)49-40-48(42-20-6-2-7-21-42)58(44-22-8-3-9-23-44)60(46-26-12-5-13-27-46)59(49)45-24-10-4-11-25-45/h2-40H,1H3/i1D3.
What are the key properties of 4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]?
4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline] has a molecular weight of 870.25 g/mol, XLogP of 14.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline] is sourced from PubChem (CID 140947611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).