4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole

C84H132Br2N2O2S5 — CID 88855818

IUPAC4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole
SMILESCC(C)CCCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)CCCC(C)C)OC2=C(SC(Br)C2)c2sc(-c3ccc(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCC(C)CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C)c4nsnc34)cc21
InChIInChI=1S/C84H132Br2N2O2S5/c1-55(2)25-17-29-59(9)33-21-37-63(13)43-47-83(48-44-64(14)38-22-34-60(10)30-18-26-56(3)4)69-51-73(91-79(69)81-71(89-83)53-75(85)93-81)67-41-42-68(78-77(67)87-95-88-78)74-52-70-80(92-74)82-72(54-76(86)94-82)90-84(70,49-45-65(15)39-23-35-61(11)31-19-27-57(5)6)50-46-66(16)40-24-36-62(12)32-20-28-58(7)8/h41-42,51-53,55-66,76H,17-40,43-50,54H2,1-16H3
InChIKeyGHNBWOUVPDHIBB-UHFFFAOYSA-N
MW1522.13 g/mol
LogP31.17
Rot. Bonds46

About 4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole

4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole (PubChem CID 88855818) has the molecular formula C84H132Br2N2O2S5 and a molecular weight of 1522.13 g/mol. Its IUPAC name is 4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole
PubChem CID88855818
Molecular FormulaC84H132Br2N2O2S5
Molecular Weight1522.13 g/mol
Exact Mass1518.73
IUPAC Name4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole
SMILESCC(C)CCCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)CCCC(C)C)OC2=C(SC(Br)C2)c2sc(-c3ccc(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCC(C)CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C)c4nsnc34)cc21
InChIInChI=1S/C84H132Br2N2O2S5/c1-55(2)25-17-29-59(9)33-21-37-63(13)43-47-83(48-44-64(14)38-22-34-60(10)30-18-26-56(3)4)69-51-73(91-79(69)81-71(89-83)53-75(85)93-81)67-41-42-68(78-77(67)87-95-88-78)74-52-70-80(92-74)82-72(54-76(86)94-82)90-84(70,49-45-65(15)39-23-35-61(11)31-19-27-57(5)6)50-46-66(16)40-24-36-62(12)32-20-28-58(7)8/h41-42,51-53,55-66,76H,17-40,43-50,54H2,1-16H3
InChIKeyGHNBWOUVPDHIBB-UHFFFAOYSA-N
XLogP31.17
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001522.13
LogP ≤ 531.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole (CID 88855818) is 4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole is CC(C)CCCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)CCCC(C)C)OC2=C(SC(Br)C2)c2sc(-c3ccc(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCC(C)CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C)c4nsnc34)cc21.
What is the InChIKey of 4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole?
The InChIKey is GHNBWOUVPDHIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H132Br2N2O2S5/c1-55(2)25-17-29-59(9)33-21-37-63(13)43-47-83(48-44-64(14)38-22-34-60(10)30-18-26-56(3)4)69-51-73(91-79(69)81-71(89-83)53-75(85)93-81)67-41-42-68(78-77(67)87-95-88-78)74-52-70-80(92-74)82-72(54-76(86)94-82)90-84(70,49-45-65(15)39-23-35-61(11)31-19-27-57(5)6)50-46-66(16)40-24-36-62(12)32-20-28-58(7)8/h41-42,51-53,55-66,76H,17-40,43-50,54H2,1-16H3.
What are the key properties of 4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole?
4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole has a molecular weight of 1522.13 g/mol, XLogP of 31.17, 46 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 88855818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).