5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole

C164H122N8O4SSi — CID 157405984

IUPAC5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESCC(C)(C)c1cc2c(cc1-c1cccc3c1Oc1ccc(-n4c5ccccc5n5c6ccccc6nc45)cc1O3)-c1ccccc1-c1ccccc1-c1ccccc1-2.CC(C)(C)c1cc2c(cc1-c1cccc3c1Oc1ccc(-n4c5ccccc5n5c6ccccc6nc45)cc1[Si]3(C)C)-c1ccccc1-c1ccccc1-c1ccccc1-2.[2H]C([2H])([2H])c1ccc2c(c1)Oc1c(cc(-c3c(C([2H])([2H])C)ccc4c3nc3sc5ccccc5n34)c(C([2H])([2H])[2H])c1-c1ccc3c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-3)C2(C)C
InChIInChI=1S/C56H42N2OS.C55H43N3OSi.C53H37N3O2/c1-6-34-25-28-48-53(57-55-58(48)47-21-13-14-22-50(47)60-55)52(34)43-31-46-54(59-49-29-32(2)23-27-45(49)56(46,4)5)51(33(43)3)35-24-26-42-40-19-10-9-17-38(40)36-15-7-8-16-37(36)39-18-11-12-20-41(39)44(42)30-35;1-55(2,3)45-33-43-40-22-11-9-20-38(40)36-18-7-6-17-35(36)37-19-8-10-21-39(37)42(43)32-44(45)41-23-16-28-51-53(41)59-50-30-29-34(31-52(50)60(51,4)5)57-48-26-14-15-27-49(48)58-47-25-13-12-24-46(47)56-54(57)58;1-53(2,3)43-31-41-38-20-9-7-18-36(38)34-16-5-4-15-33(34)35-17-6-8-19-37(35)40(41)30-42(43)39-21-14-26-49-51(39)58-48-28-27-32(29-50(48)57-49)55-46-24-12-13-25-47(46)56-45-23-11-10-22-44(45)54-52(55)56/h7-31H,6H2,1-5H3;6-33H,1-5H3;4-31H,1-3H3/b38-36-,39-37-,42-40-,44-41-;37-35-,38-36-,42-39-,43-40-;35-33-,36-34-,40-37-,41-38-/i2D3,3D3,6D2;;
InChIKeyBNSJATUQTKHFJL-ZPCFKYRESA-N
MW2337.03 g/mol
LogP43.21
Rot. Bonds9

About 5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole

5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 157405984) has the molecular formula C164H122N8O4SSi and a molecular weight of 2337.03 g/mol. Its IUPAC name is 5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
PubChem CID157405984
Molecular FormulaC164H122N8O4SSi
Molecular Weight2337.03 g/mol
Exact Mass2334.96
IUPAC Name5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESCC(C)(C)c1cc2c(cc1-c1cccc3c1Oc1ccc(-n4c5ccccc5n5c6ccccc6nc45)cc1O3)-c1ccccc1-c1ccccc1-c1ccccc1-2.CC(C)(C)c1cc2c(cc1-c1cccc3c1Oc1ccc(-n4c5ccccc5n5c6ccccc6nc45)cc1[Si]3(C)C)-c1ccccc1-c1ccccc1-c1ccccc1-2.[2H]C([2H])([2H])c1ccc2c(c1)Oc1c(cc(-c3c(C([2H])([2H])C)ccc4c3nc3sc5ccccc5n34)c(C([2H])([2H])[2H])c1-c1ccc3c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-3)C2(C)C
InChIInChI=1S/C56H42N2OS.C55H43N3OSi.C53H37N3O2/c1-6-34-25-28-48-53(57-55-58(48)47-21-13-14-22-50(47)60-55)52(34)43-31-46-54(59-49-29-32(2)23-27-45(49)56(46,4)5)51(33(43)3)35-24-26-42-40-19-10-9-17-38(40)36-15-7-8-16-37(36)39-18-11-12-20-41(39)44(42)30-35;1-55(2,3)45-33-43-40-22-11-9-20-38(40)36-18-7-6-17-35(36)37-19-8-10-21-39(37)42(43)32-44(45)41-23-16-28-51-53(41)59-50-30-29-34(31-52(50)60(51,4)5)57-48-26-14-15-27-49(48)58-47-25-13-12-24-46(47)56-54(57)58;1-53(2,3)43-31-41-38-20-9-7-18-36(38)34-16-5-4-15-33(34)35-17-6-8-19-37(35)40(41)30-42(43)39-21-14-26-49-51(39)58-48-28-27-32(29-50(48)57-49)55-46-24-12-13-25-47(46)56-45-23-11-10-22-44(45)54-52(55)56/h7-31H,6H2,1-5H3;6-33H,1-5H3;4-31H,1-3H3/b38-36-,39-37-,42-40-,44-41-;37-35-,38-36-,42-39-,43-40-;35-33-,36-34-,40-37-,41-38-/i2D3,3D3,6D2;;
InChIKeyBNSJATUQTKHFJL-ZPCFKYRESA-N
XLogP43.21
TPSA98.68 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002337.03
LogP ≤ 543.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole (CID 157405984) is 5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole is CC(C)(C)c1cc2c(cc1-c1cccc3c1Oc1ccc(-n4c5ccccc5n5c6ccccc6nc45)cc1O3)-c1ccccc1-c1ccccc1-c1ccccc1-2.CC(C)(C)c1cc2c(cc1-c1cccc3c1Oc1ccc(-n4c5ccccc5n5c6ccccc6nc45)cc1[Si]3(C)C)-c1ccccc1-c1ccccc1-c1ccccc1-2.[2H]C([2H])([2H])c1ccc2c(c1)Oc1c(cc(-c3c(C([2H])([2H])C)ccc4c3nc3sc5ccccc5n34)c(C([2H])([2H])[2H])c1-c1ccc3c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-3)C2(C)C.
What is the InChIKey of 5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The InChIKey is BNSJATUQTKHFJL-ZPCFKYRESA-N. The full InChI is InChI=1S/C56H42N2OS.C55H43N3OSi.C53H37N3O2/c1-6-34-25-28-48-53(57-55-58(48)47-21-13-14-22-50(47)60-55)52(34)43-31-46-54(59-49-29-32(2)23-27-45(49)56(46,4)5)51(33(43)3)35-24-26-42-40-19-10-9-17-38(40)36-15-7-8-16-37(36)39-18-11-12-20-41(39)44(42)30-35;1-55(2,3)45-33-43-40-22-11-9-20-38(40)36-18-7-6-17-35(36)37-19-8-10-21-39(37)42(43)32-44(45)41-23-16-28-51-53(41)59-50-30-29-34(31-52(50)60(51,4)5)57-48-26-14-15-27-49(48)58-47-25-13-12-24-46(47)56-54(57)58;1-53(2,3)43-31-41-38-20-9-7-18-36(38)34-16-5-4-15-33(34)35-17-6-8-19-37(35)40(41)30-42(43)39-21-14-26-49-51(39)58-48-28-27-32(29-50(48)57-49)55-46-24-12-13-25-47(46)56-45-23-11-10-22-44(45)54-52(55)56/h7-31H,6H2,1-5H3;6-33H,1-5H3;4-31H,1-3H3/b38-36-,39-37-,42-40-,44-41-;37-35-,38-36-,42-39-,43-40-;35-33-,36-34-,40-37-,41-38-/i2D3,3D3,6D2;;.
What are the key properties of 5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 2337.03 g/mol, XLogP of 43.21, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-tert-butyltetraphenylen-2-yl)dibenzo-p-dioxin-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(3-tert-butyltetraphenylen-2-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[1,2-a]benzimidazole;8-(1,1-dideuterioethyl)-7-[9,9-dimethyl-4-tetraphenylen-2-yl-3,6-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 157405984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).