2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole

C40H54Br2N2O2S2 — CID 90407301

IUPAC2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESCCCCCCCCCCCCc1cc(-c2nc3cc4oc(-c5cc(CCCCCCCCCCCC)c(Br)s5)nc4cc3o2)sc1Br
InChIInChI=1S/C40H54Br2N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-35(47-37(29)41)39-43-31-27-34-32(28-33(31)45-39)44-40(46-34)36-26-30(38(42)48-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyVUOSZYUDLDHLEB-UHFFFAOYSA-N
MW818.83 g/mol
LogP15.88
Rot. Bonds24

About 2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole

2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 90407301) has the molecular formula C40H54Br2N2O2S2 and a molecular weight of 818.83 g/mol. Its IUPAC name is 2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
PubChem CID90407301
Molecular FormulaC40H54Br2N2O2S2
Molecular Weight818.83 g/mol
Exact Mass816.20
IUPAC Name2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESCCCCCCCCCCCCc1cc(-c2nc3cc4oc(-c5cc(CCCCCCCCCCCC)c(Br)s5)nc4cc3o2)sc1Br
InChIInChI=1S/C40H54Br2N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-35(47-37(29)41)39-43-31-27-34-32(28-33(31)45-39)44-40(46-34)36-26-30(38(42)48-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyVUOSZYUDLDHLEB-UHFFFAOYSA-N
XLogP15.88
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.83
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 132601077
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CID 102588392
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CID 59244133
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CID 89349036
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CID 87158309
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CID 146208294
4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88879922
2,6-bis[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 102237181
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5-hexyl-2-methyl-1,3-benzoxazol-6-ol
CID 12886748

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The IUPAC name of 2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 90407301) is 2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole.
What is the SMILES notation for 2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The canonical SMILES for 2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole is CCCCCCCCCCCCc1cc(-c2nc3cc4oc(-c5cc(CCCCCCCCCCCC)c(Br)s5)nc4cc3o2)sc1Br.
What is the InChIKey of 2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The InChIKey is VUOSZYUDLDHLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54Br2N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-35(47-37(29)41)39-43-31-27-34-32(28-33(31)45-39)44-40(46-34)36-26-30(38(42)48-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of 2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole has a molecular weight of 818.83 g/mol, XLogP of 15.88, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 90407301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).