7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C51H70Br2N6S4 — CID 89286629

IUPAC7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc(-c3ncc(Br)c4nsnc34)cc21
InChIInChI=1S/C51H70Br2N6S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-51(32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-33-41(45-47-43(56-62-58-47)39(52)35-54-45)60-49(37)50-38(51)34-42(61-50)46-48-44(57-63-59-48)40(53)36-55-46/h33-36H,3-32H2,1-2H3
InChIKeyZIPZQMSXBXOJJQ-UHFFFAOYSA-N
MW1055.24 g/mol
LogP19.48
Rot. Bonds32

About 7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 89286629) has the molecular formula C51H70Br2N6S4 and a molecular weight of 1055.24 g/mol. Its IUPAC name is 7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID89286629
Molecular FormulaC51H70Br2N6S4
Molecular Weight1055.24 g/mol
Exact Mass1052.29
IUPAC Name7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc(-c3ncc(Br)c4nsnc34)cc21
InChIInChI=1S/C51H70Br2N6S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-51(32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-33-41(45-47-43(56-62-58-47)39(52)35-54-45)60-49(37)50-38(51)34-42(61-50)46-48-44(57-63-59-48)40(53)36-55-46/h33-36H,3-32H2,1-2H3
InChIKeyZIPZQMSXBXOJJQ-UHFFFAOYSA-N
XLogP19.48
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.24
LogP ≤ 519.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 89286629) is 7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc(-c3ncc(Br)c4nsnc34)cc21.
What is the InChIKey of 7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is ZIPZQMSXBXOJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70Br2N6S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-51(32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-33-41(45-47-43(56-62-58-47)39(52)35-54-45)60-49(37)50-38(51)34-42(61-50)46-48-44(57-63-59-48)40(53)36-55-46/h33-36H,3-32H2,1-2H3.
What are the key properties of 7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 1055.24 g/mol, XLogP of 19.48, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-dihexadecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 89286629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).