3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C96H76BBrN2O2S2Si2 — CID 157327500

IUPAC3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCc1ccc2sc3ccc(-c4ccc5c(c4)c4cc(B6OC(C)(C)C(C)(C)O6)ccc4n5-c4ccc(-c5ccc6c(c5)[Si](C)(C)c5ccccc5-6)cc4)cc3c2c1.Cc1ccc2sc3ccc(-c4ccc5c(c4)c4cc(Br)ccc4n5-c4ccc(-c5ccc6c(c5)[Si](C)(C)c5ccccc5-6)cc4)cc3c2c1
InChIInChI=1S/C51H44BNO2SSi.C45H32BrNSSi/c1-31-12-24-46-42(26-31)43-28-34(17-25-47(43)56-46)33-16-22-44-40(27-33)41-30-36(52-54-50(2,3)51(4,5)55-52)18-23-45(41)53(44)37-19-13-32(14-20-37)35-15-21-39-38-10-8-9-11-48(38)57(6,7)49(39)29-35;1-27-8-20-42-38(22-27)39-24-30(13-21-43(39)48-42)29-12-18-40-36(23-29)37-26-32(46)14-19-41(37)47(40)33-15-9-28(10-16-33)31-11-17-35-34-6-4-5-7-44(34)49(2,3)45(35)25-31/h8-30H,1-7H3;4-26H,1-3H3
InChIKeyBEXBYQIOABUIKH-UHFFFAOYSA-N
MW1500.70 g/mol
LogP24.26
Rot. Bonds7

About 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 157327500) has the molecular formula C96H76BBrN2O2S2Si2 and a molecular weight of 1500.70 g/mol. Its IUPAC name is 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID157327500
Molecular FormulaC96H76BBrN2O2S2Si2
Molecular Weight1500.70 g/mol
Exact Mass1498.42
IUPAC Name3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCc1ccc2sc3ccc(-c4ccc5c(c4)c4cc(B6OC(C)(C)C(C)(C)O6)ccc4n5-c4ccc(-c5ccc6c(c5)[Si](C)(C)c5ccccc5-6)cc4)cc3c2c1.Cc1ccc2sc3ccc(-c4ccc5c(c4)c4cc(Br)ccc4n5-c4ccc(-c5ccc6c(c5)[Si](C)(C)c5ccccc5-6)cc4)cc3c2c1
InChIInChI=1S/C51H44BNO2SSi.C45H32BrNSSi/c1-31-12-24-46-42(26-31)43-28-34(17-25-47(43)56-46)33-16-22-44-40(27-33)41-30-36(52-54-50(2,3)51(4,5)55-52)18-23-45(41)53(44)37-19-13-32(14-20-37)35-15-21-39-38-10-8-9-11-48(38)57(6,7)49(39)29-35;1-27-8-20-42-38(22-27)39-24-30(13-21-43(39)48-42)29-12-18-40-36(23-29)37-26-32(46)14-19-41(37)47(40)33-15-9-28(10-16-33)31-11-17-35-34-6-4-5-7-44(34)49(2,3)45(35)25-31/h8-30H,1-7H3;4-26H,1-3H3
InChIKeyBEXBYQIOABUIKH-UHFFFAOYSA-N
XLogP24.26
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001500.70
LogP ≤ 524.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 157327500) is 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is Cc1ccc2sc3ccc(-c4ccc5c(c4)c4cc(B6OC(C)(C)C(C)(C)O6)ccc4n5-c4ccc(-c5ccc6c(c5)[Si](C)(C)c5ccccc5-6)cc4)cc3c2c1.Cc1ccc2sc3ccc(-c4ccc5c(c4)c4cc(Br)ccc4n5-c4ccc(-c5ccc6c(c5)[Si](C)(C)c5ccccc5-6)cc4)cc3c2c1.
What is the InChIKey of 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is BEXBYQIOABUIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44BNO2SSi.C45H32BrNSSi/c1-31-12-24-46-42(26-31)43-28-34(17-25-47(43)56-46)33-16-22-44-40(27-33)41-30-36(52-54-50(2,3)51(4,5)55-52)18-23-45(41)53(44)37-19-13-32(14-20-37)35-15-21-39-38-10-8-9-11-48(38)57(6,7)49(39)29-35;1-27-8-20-42-38(22-27)39-24-30(13-21-43(39)48-42)29-12-18-40-36(23-29)37-26-32(46)14-19-41(37)47(40)33-15-9-28(10-16-33)31-11-17-35-34-6-4-5-7-44(34)49(2,3)45(35)25-31/h8-30H,1-7H3;4-26H,1-3H3.
What are the key properties of 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 1500.70 g/mol, XLogP of 24.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole;9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-3-(8-methyldibenzothiophen-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 157327500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).