4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole

C64H88Br2F2N2O2S5 — CID 88855329

IUPAC4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nsnc34)cc21
InChIInChI=1S/C64H88Br2F2N2O2S5/c1-37(2)17-13-21-41(9)25-29-63(30-26-42(10)22-14-18-38(3)4)45-33-49(73-59(45)61-47(71-63)35-51(65)75-61)53-55(67)56(68)54(58-57(53)69-77-70-58)50-34-46-60(74-50)62-48(36-52(66)76-62)72-64(46,31-27-43(11)23-15-19-39(5)6)32-28-44(12)24-16-20-40(7)8/h33-44H,13-32H2,1-12H3
InChIKeyGYYGFNVVLKGDAP-UHFFFAOYSA-N
MW1275.56 g/mol
LogP24.55
Rot. Bonds30

About 4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole

4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 88855329) has the molecular formula C64H88Br2F2N2O2S5 and a molecular weight of 1275.56 g/mol. Its IUPAC name is 4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID88855329
Molecular FormulaC64H88Br2F2N2O2S5
Molecular Weight1275.56 g/mol
Exact Mass1272.38
IUPAC Name4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nsnc34)cc21
InChIInChI=1S/C64H88Br2F2N2O2S5/c1-37(2)17-13-21-41(9)25-29-63(30-26-42(10)22-14-18-38(3)4)45-33-49(73-59(45)61-47(71-63)35-51(65)75-61)53-55(67)56(68)54(58-57(53)69-77-70-58)50-34-46-60(74-50)62-48(36-52(66)76-62)72-64(46,31-27-43(11)23-15-19-39(5)6)32-28-44(12)24-16-20-40(7)8/h33-44H,13-32H2,1-12H3
InChIKeyGYYGFNVVLKGDAP-UHFFFAOYSA-N
XLogP24.55
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.56
LogP ≤ 524.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 88855329) is 4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is GYYGFNVVLKGDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H88Br2F2N2O2S5/c1-37(2)17-13-21-41(9)25-29-63(30-26-42(10)22-14-18-38(3)4)45-33-49(73-59(45)61-47(71-63)35-51(65)75-61)53-55(67)56(68)54(58-57(53)69-77-70-58)50-34-46-60(74-50)62-48(36-52(66)76-62)72-64(46,31-27-43(11)23-15-19-39(5)6)32-28-44(12)24-16-20-40(7)8/h33-44H,13-32H2,1-12H3.
What are the key properties of 4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 1275.56 g/mol, XLogP of 24.55, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-bromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 88855329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).