4,7-bis(4-bromo-8,8-didodecyl-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

C72H104Br2F2N2O2S5 — CID 88855334

IUPAC4,7-bis(4-bromo-8,8-didodecyl-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
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C72H104Br2F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-45-71(46-42-38-34-30-26-22-18-14-10-6-2)53-49-57(81-67(53)69-55(79-71)51-59(73)83-69)61-63(75)64(76)62(66-65(61)77-85-78-66)58-50-54-68(82-58)70-56(52-60(74)84-70)80-72(54,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h49-52H,5-48H2,1-4H3
InChIKeyGQOMVUQONSZZMO-UHFFFAOYSA-N
MW1387.77 g/mol
LogP28.83
Rot. Bonds46

About 4,7-bis(4-bromo-8,8-didodecyl-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-didodecyl-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 88855334) has the molecular formula C72H104Br2F2N2O2S5 and a molecular weight of 1387.77 g/mol. Its IUPAC name is 4,7-bis(4-bromo-8,8-didodecyl-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-didodecyl-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 CID88855334
Molecular FormulaC72H104Br2F2N2O2S5
Molecular Weight1387.77 g/mol
Exact Mass1384.50
IUPAC Name4,7-bis(4-bromo-8,8-didodecyl-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
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C72H104Br2F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-45-71(46-42-38-34-30-26-22-18-14-10-6-2)53-49-57(81-67(53)69-55(79-71)51-59(73)83-69)61-63(75)64(76)62(66-65(61)77-85-78-66)58-50-54-68(82-58)70-56(52-60(74)84-70)80-72(54,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h49-52H,5-48H2,1-4H3
InChIKeyGQOMVUQONSZZMO-UHFFFAOYSA-N
XLogP28.83
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.77
LogP ≤ 528.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,7-bis(4-bromo-8,8-didodecyl-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-didodecyl-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-didodecyl-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 88855334) is 4,7-bis(4-bromo-8,8-didodecyl-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-didodecyl-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-didodecyl-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 CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(Br)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(Br)cc4OC5(CCCCCCCCCCCC)CCCCCCCCCCCC)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis(4-bromo-8,8-didodecyl-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 GQOMVUQONSZZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H104Br2F2N2O2S5/c1-5-9-13-17-21-25-29-33-37-41-45-71(46-42-38-34-30-26-22-18-14-10-6-2)53-49-57(81-67(53)69-55(79-71)51-59(73)83-69)61-63(75)64(76)62(66-65(61)77-85-78-66)58-50-54-68(82-58)70-56(52-60(74)84-70)80-72(54,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h49-52H,5-48H2,1-4H3.
What are the key properties of 4,7-bis(4-bromo-8,8-didodecyl-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-didodecyl-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 1387.77 g/mol, XLogP of 28.83, 46 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-didodecyl-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 88855334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).