4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one

C65H102Br2OS4 — CID 87158309

IUPAC4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
SMILESCCCCCCCCCCCCc1cc(-c2sc3c(c2CCCCCCCCCCCC)C(=O)c2c-3sc(-c3cc(CCCCCCCCCCCC)c(Br)s3)c2CCCCCCCCCCCC)sc1Br
InChIInChI=1S/C65H102Br2OS4/c1-5-9-13-17-21-25-29-33-37-41-45-51-49-55(69-64(51)66)60-53(47-43-39-35-31-27-23-19-15-11-7-3)57-59(68)58-54(48-44-40-36-32-28-24-20-16-12-8-4)61(72-63(58)62(57)71-60)56-50-52(65(67)70-56)46-42-38-34-30-26-22-18-14-10-6-2/h49-50H,5-48H2,1-4H3
InChIKeyDVNZGDXNGNBYDP-UHFFFAOYSA-N
MW1187.61 g/mol
LogP25.86
Rot. Bonds46

About 4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one

4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one (PubChem CID 87158309) has the molecular formula C65H102Br2OS4 and a molecular weight of 1187.61 g/mol. Its IUPAC name is 4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one.

Molecular Properties

Compound Name4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
PubChem CID87158309
Molecular FormulaC65H102Br2OS4
Molecular Weight1187.61 g/mol
Exact Mass1184.52
IUPAC Name4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
SMILESCCCCCCCCCCCCc1cc(-c2sc3c(c2CCCCCCCCCCCC)C(=O)c2c-3sc(-c3cc(CCCCCCCCCCCC)c(Br)s3)c2CCCCCCCCCCCC)sc1Br
InChIInChI=1S/C65H102Br2OS4/c1-5-9-13-17-21-25-29-33-37-41-45-51-49-55(69-64(51)66)60-53(47-43-39-35-31-27-23-19-15-11-7-3)57-59(68)58-54(48-44-40-36-32-28-24-20-16-12-8-4)61(72-63(58)62(57)71-60)56-50-52(65(67)70-56)46-42-38-34-30-26-22-18-14-10-6-2/h49-50H,5-48H2,1-4H3
InChIKeyDVNZGDXNGNBYDP-UHFFFAOYSA-N
XLogP25.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.61
LogP ≤ 525.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
The IUPAC name of 4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one (CID 87158309) is 4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one.
What is the SMILES notation for 4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
The canonical SMILES for 4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one is CCCCCCCCCCCCc1cc(-c2sc3c(c2CCCCCCCCCCCC)C(=O)c2c-3sc(-c3cc(CCCCCCCCCCCC)c(Br)s3)c2CCCCCCCCCCCC)sc1Br.
What is the InChIKey of 4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
The InChIKey is DVNZGDXNGNBYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H102Br2OS4/c1-5-9-13-17-21-25-29-33-37-41-45-51-49-55(69-64(51)66)60-53(47-43-39-35-31-27-23-19-15-11-7-3)57-59(68)58-54(48-44-40-36-32-28-24-20-16-12-8-4)61(72-63(58)62(57)71-60)56-50-52(65(67)70-56)46-42-38-34-30-26-22-18-14-10-6-2/h49-50H,5-48H2,1-4H3.
What are the key properties of 4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one?
4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one has a molecular weight of 1187.61 g/mol, XLogP of 25.86, 46 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one is sourced from PubChem (CID 87158309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).