[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]-tributylstannane

C58H96BrN3S3Sn — CID 89286639

IUPAC[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]-tributylstannane
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc([Sn](CCCC)(CCCC)CCCC)cc21
InChIInChI=1S/C46H69BrN3S3.3C4H9.Sn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-46(33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-31-34-51-44(37)45-38(46)35-40(52-45)42-43-41(49-53-50-43)39(47)36-48-42;3*1-3-4-2;/h31,35-36H,3-30,32-33H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyOQCQEUFXYXJFFL-UHFFFAOYSA-N
MW1130.24 g/mol
LogP21.70
Rot. Bonds41

About [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]-tributylstannane

[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]-tributylstannane (PubChem CID 89286639) has the molecular formula C58H96BrN3S3Sn and a molecular weight of 1130.24 g/mol. Its IUPAC name is [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]-tributylstannane.

Molecular Properties

Compound Name[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]-tributylstannane
PubChem CID89286639
Molecular FormulaC58H96BrN3S3Sn
Molecular Weight1130.24 g/mol
Exact Mass1129.50
IUPAC Name[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]-tributylstannane
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc([Sn](CCCC)(CCCC)CCCC)cc21
InChIInChI=1S/C46H69BrN3S3.3C4H9.Sn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-46(33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-31-34-51-44(37)45-38(46)35-40(52-45)42-43-41(49-53-50-43)39(47)36-48-42;3*1-3-4-2;/h31,35-36H,3-30,32-33H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyOQCQEUFXYXJFFL-UHFFFAOYSA-N
XLogP21.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.24
LogP ≤ 521.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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]-tributylstannane with MolForge

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Related Compounds

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
4,7-Bis(5-bromo-4-(2-ethylhexyl)thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 89503785
7-Bromo-4-(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 101544510
7-(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 139212089
7-(7,7-Diethyl-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 139212091
7-(7,7-Diethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-4-[7,7-diethyl-10-([1,2,5]thiadiazolo[3,4-c]pyridin-7-yl)-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 139244328
4,7-Bis(5-bromothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 58129784
4,7-Bis(7,7-dihexyl-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 58129785
4,7-Bis[5-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 58129788
4-[2-Bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 66781149
7-Bromo-4-(5-(5-hexylthiophen-2-yl)thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67811805
7-Bromo-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67817048

Frequently Asked Questions

What is the IUPAC name of [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]-tributylstannane?
The IUPAC name of [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]-tributylstannane (CID 89286639) is [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]-tributylstannane.
What is the SMILES notation for [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]-tributylstannane?
The canonical SMILES for [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]-tributylstannane is CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc([Sn](CCCC)(CCCC)CCCC)cc21.
What is the InChIKey of [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]-tributylstannane?
The InChIKey is OQCQEUFXYXJFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H69BrN3S3.3C4H9.Sn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-46(33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-31-34-51-44(37)45-38(46)35-40(52-45)42-43-41(49-53-50-43)39(47)36-48-42;3*1-3-4-2;/h31,35-36H,3-30,32-33H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of [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]-tributylstannane?
[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]-tributylstannane has a molecular weight of 1130.24 g/mol, XLogP of 21.70, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-tributylstannane is sourced from PubChem (CID 89286639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).