[4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane

C60H41NSSi — CID 168762689

IUPAC[4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane
SMILES[2H]c1c([2H])c([2H])c(-c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-n2c3ccccc3c3cc(-c4cccc5sc6ccccc6c45)ccc32)c([2H])c1[2H]
InChIInChI=1S/C60H41NSSi/c1-6-21-42(22-7-1)52-40-48(63(45-25-10-3-11-26-45,46-27-12-4-13-28-46)47-29-14-5-15-30-47)41-53(43-23-8-2-9-24-43)60(52)61-55-34-18-16-31-50(55)54-39-44(37-38-56(54)61)49-33-20-36-58-59(49)51-32-17-19-35-57(51)62-58/h1-41H/i1D,2D,6D,7D,8D,9D,21D,22D,23D,24D
InChIKeyMEXBZPDBXWIOCO-KSRXAUCBSA-N
MW846.21 g/mol
LogP13.53
Rot. Bonds8

About [4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane

[4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane (PubChem CID 168762689) has the molecular formula C60H41NSSi and a molecular weight of 846.21 g/mol. Its IUPAC name is [4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane.

Molecular Properties

Compound Name[4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane
PubChem CID168762689
Molecular FormulaC60H41NSSi
Molecular Weight846.21 g/mol
Exact Mass845.34
IUPAC Name[4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane
SMILES[2H]c1c([2H])c([2H])c(-c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-n2c3ccccc3c3cc(-c4cccc5sc6ccccc6c45)ccc32)c([2H])c1[2H]
InChIInChI=1S/C60H41NSSi/c1-6-21-42(22-7-1)52-40-48(63(45-25-10-3-11-26-45,46-27-12-4-13-28-46)47-29-14-5-15-30-47)41-53(43-23-8-2-9-24-43)60(52)61-55-34-18-16-31-50(55)54-39-44(37-38-56(54)61)49-33-20-36-58-59(49)51-32-17-19-35-57(51)62-58/h1-41H/i1D,2D,6D,7D,8D,9D,21D,22D,23D,24D
InChIKeyMEXBZPDBXWIOCO-KSRXAUCBSA-N
XLogP13.53
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.21
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[4-[3-(1-dibenzothiophen-1-ylcarbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-triphenylsilane
CID 168762399
[4-[3-[9-(2,6-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]-3,5-diphenylphenyl]-triphenylsilane
CID 168762506
3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 177077367
[4-(2-carbazol-9-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane
CID 168762468
[4-[3-[9-(2,6-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]-3,5-diphenylphenyl]-diphenyl-(4-phenylphenyl)silane
CID 168762556
[4-[3-(1-dibenzofuran-1-ylcarbazol-9-yl)carbazol-9-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane
CID 168762387
[3,5-diphenyl-4-[3-(9-phenylcarbazol-1-yl)carbazol-9-yl]phenyl]-triphenylsilane
CID 168762532
[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3,5-dinaphthalen-1-ylphenyl]-triphenylsilane
CID 176724317
[2-(3-carbazol-9-ylcarbazol-9-yl)-3-dibenzothiophen-2-ylphenyl]-triphenylsilane
CID 177105280
3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole
CID 177077279
3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole
CID 177077284
9-[2-(3-dibenzothiophen-1-ylphenyl)phenyl]-3-phenylcarbazole
CID 166037348

Frequently Asked Questions

What is the IUPAC name of [4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane?
The IUPAC name of [4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane (CID 168762689) is [4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane.
What is the SMILES notation for [4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane?
The canonical SMILES for [4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane is [2H]c1c([2H])c([2H])c(-c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-n2c3ccccc3c3cc(-c4cccc5sc6ccccc6c45)ccc32)c([2H])c1[2H].
What is the InChIKey of [4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane?
The InChIKey is MEXBZPDBXWIOCO-KSRXAUCBSA-N. The full InChI is InChI=1S/C60H41NSSi/c1-6-21-42(22-7-1)52-40-48(63(45-25-10-3-11-26-45,46-27-12-4-13-28-46)47-29-14-5-15-30-47)41-53(43-23-8-2-9-24-43)60(52)61-55-34-18-16-31-50(55)54-39-44(37-38-56(54)61)49-33-20-36-58-59(49)51-32-17-19-35-57(51)62-58/h1-41H/i1D,2D,6D,7D,8D,9D,21D,22D,23D,24D.
What are the key properties of [4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane?
[4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane has a molecular weight of 846.21 g/mol, XLogP of 13.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-dibenzothiophen-1-ylcarbazol-9-yl)-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-triphenylsilane is sourced from PubChem (CID 168762689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).