4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole

C61H65BBr2N4O2S6 — CID 90085455

IUPAC4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
SMILESCC1(C)c2cc(-c3ccccc3)sc2-c2sc(-c3ccc(Cc4cc5c(s4)-c4sc(-c6ccc(B7OC(C)(C)C(C)(C)O7)c7nsnc67)cc4C5(CCCCCCCCBr)CCCCCCCCBr)c4nsnc34)cc21
InChIInChI=1S/C61H65BBr2N4O2S6/c1-58(2)42-34-47(37-22-16-15-17-23-37)72-54(42)55-43(58)35-48(73-55)40-25-24-38(50-51(40)66-75-65-50)32-39-33-44-56(71-39)57-45(61(44,28-18-11-7-9-13-20-30-63)29-19-12-8-10-14-21-31-64)36-49(74-57)41-26-27-46(53-52(41)67-76-68-53)62-69-59(3,4)60(5,6)70-62/h15-17,22-27,33-36H,7-14,18-21,28-32H2,1-6H3
InChIKeyQIVZVGYWNACATI-UHFFFAOYSA-N
MW1249.24 g/mol
LogP19.66
Rot. Bonds22

About 4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole

4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole (PubChem CID 90085455) has the molecular formula C61H65BBr2N4O2S6 and a molecular weight of 1249.24 g/mol. Its IUPAC name is 4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
PubChem CID90085455
Molecular FormulaC61H65BBr2N4O2S6
Molecular Weight1249.24 g/mol
Exact Mass1246.19
IUPAC Name4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
SMILESCC1(C)c2cc(-c3ccccc3)sc2-c2sc(-c3ccc(Cc4cc5c(s4)-c4sc(-c6ccc(B7OC(C)(C)C(C)(C)O7)c7nsnc67)cc4C5(CCCCCCCCBr)CCCCCCCCBr)c4nsnc34)cc21
InChIInChI=1S/C61H65BBr2N4O2S6/c1-58(2)42-34-47(37-22-16-15-17-23-37)72-54(42)55-43(58)35-48(73-55)40-25-24-38(50-51(40)66-75-65-50)32-39-33-44-56(71-39)57-45(61(44,28-18-11-7-9-13-20-30-63)29-19-12-8-10-14-21-31-64)36-49(74-57)41-26-27-46(53-52(41)67-76-68-53)62-69-59(3,4)60(5,6)70-62/h15-17,22-27,33-36H,7-14,18-21,28-32H2,1-6H3
InChIKeyQIVZVGYWNACATI-UHFFFAOYSA-N
XLogP19.66
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.24
LogP ≤ 519.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole (CID 90085455) is 4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole is CC1(C)c2cc(-c3ccccc3)sc2-c2sc(-c3ccc(Cc4cc5c(s4)-c4sc(-c6ccc(B7OC(C)(C)C(C)(C)O7)c7nsnc67)cc4C5(CCCCCCCCBr)CCCCCCCCBr)c4nsnc34)cc21.
What is the InChIKey of 4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is QIVZVGYWNACATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H65BBr2N4O2S6/c1-58(2)42-34-47(37-22-16-15-17-23-37)72-54(42)55-43(58)35-48(73-55)40-25-24-38(50-51(40)66-75-65-50)32-39-33-44-56(71-39)57-45(61(44,28-18-11-7-9-13-20-30-63)29-19-12-8-10-14-21-31-64)36-49(74-57)41-26-27-46(53-52(41)67-76-68-53)62-69-59(3,4)60(5,6)70-62/h15-17,22-27,33-36H,7-14,18-21,28-32H2,1-6H3.
What are the key properties of 4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole?
4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1249.24 g/mol, XLogP of 19.66, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7-bis(8-bromooctyl)-10-[[4-(7,7-dimethyl-10-phenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]methyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 90085455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).