4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole

C38H66Br2N2O2S — CID 122604720

IUPAC4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)COc1c(OCC(CCCCCC)CCCCCCCC)c(Br)c2nsnc2c1Br
InChIInChI=1S/C38H66Br2N2O2S/c1-5-9-13-17-19-23-27-31(25-21-15-11-7-3)29-43-37-33(39)35-36(42-45-41-35)34(40)38(37)44-30-32(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h31-32H,5-30H2,1-4H3
InChIKeyBSWBMAZYYIFSSO-UHFFFAOYSA-N
MW774.83 g/mol
LogP14.65
Rot. Bonds30

About 4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole

4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole (PubChem CID 122604720) has the molecular formula C38H66Br2N2O2S and a molecular weight of 774.83 g/mol. Its IUPAC name is 4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
PubChem CID122604720
Molecular FormulaC38H66Br2N2O2S
Molecular Weight774.83 g/mol
Exact Mass772.32
IUPAC Name4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)COc1c(OCC(CCCCCC)CCCCCCCC)c(Br)c2nsnc2c1Br
InChIInChI=1S/C38H66Br2N2O2S/c1-5-9-13-17-19-23-27-31(25-21-15-11-7-3)29-43-37-33(39)35-36(42-45-41-35)34(40)38(37)44-30-32(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h31-32H,5-30H2,1-4H3
InChIKeyBSWBMAZYYIFSSO-UHFFFAOYSA-N
XLogP14.65
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.83
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole
CID 90241838
2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene
CID 133083221
5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole
CID 176654523
10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline
CID 102490561
2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene
CID 132516264
6,15-dibromo-2,11-bis(2-hexyldecoxy)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 122369642
tetrakis(2-octyldodecyl) silicate
CID 121237444
4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole
CID 123143923
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole
CID 153302180
19-(methoxymethyl)heptatriacontane
CID 59499210
1,2,4,5-tetrafluoro-3-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
CID 59676491

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole (CID 122604720) is 4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCC)COc1c(OCC(CCCCCC)CCCCCCCC)c(Br)c2nsnc2c1Br.
What is the InChIKey of 4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole?
The InChIKey is BSWBMAZYYIFSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66Br2N2O2S/c1-5-9-13-17-19-23-27-31(25-21-15-11-7-3)29-43-37-33(39)35-36(42-45-41-35)34(40)38(37)44-30-32(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h31-32H,5-30H2,1-4H3.
What are the key properties of 4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole?
4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole has a molecular weight of 774.83 g/mol, XLogP of 14.65, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole is sourced from PubChem (CID 122604720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).