[3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

C186H134BBrN3O2S3Si3+ — CID 157138970

IUPAC[3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESBrc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc([Si](C2=CC=[C+]C=C2)(c2ccccc2)c2ccccc2)c1.CC1(C)OB(c2cccc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)cc1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)cc1
InChIInChI=1S/2C60H41NSSi.C42H28BrSSi.C24H24BNO2/c2*1-4-23-48(24-5-1)63(49-25-6-2-7-26-49,50-27-8-3-9-28-50)51-40-45(42-19-16-21-44(37-42)52-32-18-33-56-55-31-12-15-36-59(55)62-60(52)56)38-46(41-51)43-20-17-22-47(39-43)61-57-34-13-10-29-53(57)54-30-11-14-35-58(54)61;43-33-27-32(30-14-12-15-31(26-30)38-23-13-24-40-39-22-10-11-25-41(39)44-42(38)40)28-37(29-33)45(34-16-4-1-5-17-34,35-18-6-2-7-19-35)36-20-8-3-9-21-36;1-23(2)24(3,4)28-25(27-23)17-10-9-11-18(16-17)26-21-14-7-5-12-19(21)20-13-6-8-15-22(20)26/h2*1-41H;1-2,4-29H;5-16H,1-4H3/q;;+1;
InChIKeyAJYUDQIOQBSAQO-UHFFFAOYSA-N
MW2714.31 g/mol
LogP42.16
Rot. Bonds24

About [3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

[3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 157138970) has the molecular formula C186H134BBrN3O2S3Si3+ and a molecular weight of 2714.31 g/mol. Its IUPAC name is [3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name[3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID157138970
Molecular FormulaC186H134BBrN3O2S3Si3+
Molecular Weight2714.31 g/mol
Exact Mass2710.82
IUPAC Name[3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESBrc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc([Si](C2=CC=[C+]C=C2)(c2ccccc2)c2ccccc2)c1.CC1(C)OB(c2cccc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)cc1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)cc1
InChIInChI=1S/2C60H41NSSi.C42H28BrSSi.C24H24BNO2/c2*1-4-23-48(24-5-1)63(49-25-6-2-7-26-49,50-27-8-3-9-28-50)51-40-45(42-19-16-21-44(37-42)52-32-18-33-56-55-31-12-15-36-59(55)62-60(52)56)38-46(41-51)43-20-17-22-47(39-43)61-57-34-13-10-29-53(57)54-30-11-14-35-58(54)61;43-33-27-32(30-14-12-15-31(26-30)38-23-13-24-40-39-22-10-11-25-41(39)44-42(38)40)28-37(29-33)45(34-16-4-1-5-17-34,35-18-6-2-7-19-35)36-20-8-3-9-21-36;1-23(2)24(3,4)28-25(27-23)17-10-9-11-18(16-17)26-21-14-7-5-12-19(21)20-13-6-8-15-22(20)26/h2*1-41H;1-2,4-29H;5-16H,1-4H3/q;;+1;
InChIKeyAJYUDQIOQBSAQO-UHFFFAOYSA-N
XLogP42.16
TPSA33.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms199
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002714.31
LogP ≤ 542.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole
CID 90089583
3-Dibenzothiophen-4-yl-6-[6-dibenzothiophen-4-yl-9-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)carbazol-3-yl]-9-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)carbazole
CID 90089654
3,9-Di(dibenzothiophen-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 90089662
3-Dibenzothiophen-2-yl-6-[6-dibenzothiophen-2-yl-9-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)carbazol-3-yl]-9-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)carbazole
CID 90089710
3-Dibenzothiophen-2-yl-6-[6-dibenzothiophen-2-yl-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-3-yl]-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazole
CID 90089769
3-Dibenzothiophen-4-yl-6-[6-dibenzothiophen-4-yl-9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)carbazol-3-yl]-9-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)carbazole
CID 90089784
2-Dibenzothiophen-2-yl-9-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 90089794
3-Dibenzothiophen-2-yl-6-[6-dibenzothiophen-2-yl-9-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-3-yl]-9-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazole
CID 90089796
3-Dibenzothiophen-4-yl-6-[6-dibenzothiophen-4-yl-9-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-3-yl]-9-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazole
CID 90089804
9-Dibenzothiophen-2-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 90215010
3-[3-(3-Bromophenyl)-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118289141
2-[3-(3-Bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118289216

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of [3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 157138970) is [3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for [3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for [3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is Brc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc([Si](C2=CC=[C+]C=C2)(c2ccccc2)c2ccccc2)c1.CC1(C)OB(c2cccc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)cc1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)cc1.
What is the InChIKey of [3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is AJYUDQIOQBSAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C60H41NSSi.C42H28BrSSi.C24H24BNO2/c2*1-4-23-48(24-5-1)63(49-25-6-2-7-26-49,50-27-8-3-9-28-50)51-40-45(42-19-16-21-44(37-42)52-32-18-33-56-55-31-12-15-36-59(55)62-60(52)56)38-46(41-51)43-20-17-22-47(39-43)61-57-34-13-10-29-53(57)54-30-11-14-35-58(54)61;43-33-27-32(30-14-12-15-31(26-30)38-23-13-24-40-39-22-10-11-25-41(39)44-42(38)40)28-37(29-33)45(34-16-4-1-5-17-34,35-18-6-2-7-19-35)36-20-8-3-9-21-36;1-23(2)24(3,4)28-25(27-23)17-10-9-11-18(16-17)26-21-14-7-5-12-19(21)20-13-6-8-15-22(20)26/h2*1-41H;1-2,4-29H;5-16H,1-4H3/q;;+1;.
What are the key properties of [3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
[3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 2714.31 g/mol, XLogP of 42.16, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 157138970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).