11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

C48H35F4N7S8 — CID 156730005

IUPAC11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCN1c2cc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(-c7cc8c(s7)-c7sccc7N(C)C8(C)C)c7nsnc67)cc4N(C)C5(C)C)c4nsnc34)sc2-c2sccc2C1(C)C
InChIInChI=1S/C48H35F4N7S8/c1-46(2)18-10-12-60-40(18)44-22(58(46)8)16-26(64-44)30-34(51)33(50)29(37-38(30)55-67-54-37)25-15-20-42(63-25)45-23(59(9)48(20,5)6)17-27(65-45)31-35(52)32(49)28(36-39(31)56-66-53-36)24-14-19-41(62-24)43-21(11-13-61-43)57(7)47(19,3)4/h10-17H,1-9H3
InChIKeyUXVANZFIYIYVLQ-UHFFFAOYSA-N
MW1042.38 g/mol
LogP16.35
Rot. Bonds4

About 11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (PubChem CID 156730005) has the molecular formula C48H35F4N7S8 and a molecular weight of 1042.38 g/mol. Its IUPAC name is 11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.

Molecular Properties

Compound Name11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
PubChem CID156730005
Molecular FormulaC48H35F4N7S8
Molecular Weight1042.38 g/mol
Exact Mass1041.07
IUPAC Name11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCN1c2cc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(-c7cc8c(s7)-c7sccc7N(C)C8(C)C)c7nsnc67)cc4N(C)C5(C)C)c4nsnc34)sc2-c2sccc2C1(C)C
InChIInChI=1S/C48H35F4N7S8/c1-46(2)18-10-12-60-40(18)44-22(58(46)8)16-26(64-44)30-34(51)33(50)29(37-38(30)55-67-54-37)25-15-20-42(63-25)45-23(59(9)48(20,5)6)17-27(65-45)31-35(52)32(49)28(36-39(31)56-66-53-36)24-14-19-41(62-24)43-21(11-13-61-43)57(7)47(19,3)4/h10-17H,1-9H3
InChIKeyUXVANZFIYIYVLQ-UHFFFAOYSA-N
XLogP16.35
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.38
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The IUPAC name of 11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (CID 156730005) is 11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.
What is the SMILES notation for 11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The canonical SMILES for 11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is CN1c2cc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(-c7cc8c(s7)-c7sccc7N(C)C8(C)C)c7nsnc67)cc4N(C)C5(C)C)c4nsnc34)sc2-c2sccc2C1(C)C.
What is the InChIKey of 11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The InChIKey is UXVANZFIYIYVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35F4N7S8/c1-46(2)18-10-12-60-40(18)44-22(58(46)8)16-26(64-44)30-34(51)33(50)29(37-38(30)55-67-54-37)25-15-20-42(63-25)45-23(59(9)48(20,5)6)17-27(65-45)31-35(52)32(49)28(36-39(31)56-66-53-36)24-14-19-41(62-24)43-21(11-13-61-43)57(7)47(19,3)4/h10-17H,1-9H3.
What are the key properties of 11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene has a molecular weight of 1042.38 g/mol, XLogP of 16.35, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5,6-difluoro-4-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-2,1,3-benzothiadiazol-7-yl]-4-[5,6-difluoro-7-(7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazol-4-yl]-7,8,8-trimethyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is sourced from PubChem (CID 156730005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).