4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole

C62H100Br2F2N2OS2 — CID 129229091

IUPAC4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(Br)s3)c3nonc23)sc1Br
InChIInChI=1S/C62H100Br2F2N2OS2/c1-5-9-13-17-21-25-27-31-35-39-43-49(41-37-33-29-23-19-15-11-7-3)45-51-47-53(70-61(51)63)55-57(65)58(66)56(60-59(55)67-69-68-60)54-48-52(62(64)71-54)46-50(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-50H,5-46H2,1-4H3
InChIKeyMPBBBERUCZMMBM-UHFFFAOYSA-N
MW1151.43 g/mol
LogP24.48
Rot. Bonds46

About 4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole

4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole (PubChem CID 129229091) has the molecular formula C62H100Br2F2N2OS2 and a molecular weight of 1151.43 g/mol. Its IUPAC name is 4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole
PubChem CID129229091
Molecular FormulaC62H100Br2F2N2OS2
Molecular Weight1151.43 g/mol
Exact Mass1148.56
IUPAC Name4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(Br)s3)c3nonc23)sc1Br
InChIInChI=1S/C62H100Br2F2N2OS2/c1-5-9-13-17-21-25-27-31-35-39-43-49(41-37-33-29-23-19-15-11-7-3)45-51-47-53(70-61(51)63)55-57(65)58(66)56(60-59(55)67-69-68-60)54-48-52(62(64)71-54)46-50(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-50H,5-46H2,1-4H3
InChIKeyMPBBBERUCZMMBM-UHFFFAOYSA-N
XLogP24.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.43
LogP ≤ 524.48
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-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 177422709
4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 132556741
4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole
CID 164890442
CID 160565050
CID 160565050
7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-[5-[5-[5-[5-[7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 142741174
4-[5-(5-tert-butylthiophen-2-yl)-4-(2-decyldodecyl)thiophen-2-yl]-7-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 167089214
7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 166957090
4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88879922
3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975
5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 121339351
4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexylnonyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexylnonyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 134165239
5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933540

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole?
The IUPAC name of 4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole (CID 129229091) is 4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole?
The canonical SMILES for 4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole is CCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(Br)s3)c3nonc23)sc1Br.
What is the InChIKey of 4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole?
The InChIKey is MPBBBERUCZMMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H100Br2F2N2OS2/c1-5-9-13-17-21-25-27-31-35-39-43-49(41-37-33-29-23-19-15-11-7-3)45-51-47-53(70-61(51)63)55-57(65)58(66)56(60-59(55)67-69-68-60)54-48-52(62(64)71-54)46-50(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-50H,5-46H2,1-4H3.
What are the key properties of 4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole?
4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole has a molecular weight of 1151.43 g/mol, XLogP of 24.48, 46 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole is sourced from PubChem (CID 129229091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).