1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene

C36H56Br2S — CID 141294018

IUPAC1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene
SMILESBrc1ccc(CCCCCCCCCCCCSCCCCCCCCCCCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C36H56Br2S/c37-35-27-23-33(24-28-35)21-17-13-9-5-1-3-7-11-15-19-31-39-32-20-16-12-8-4-2-6-10-14-18-22-34-25-29-36(38)30-26-34/h23-30H,1-22,31-32H2
InChIKeyUWTSVEGZQOGEND-UHFFFAOYSA-N
MW680.72 g/mol
LogP13.53
Rot. Bonds26

About 1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene

1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene (PubChem CID 141294018) has the molecular formula C36H56Br2S and a molecular weight of 680.72 g/mol. Its IUPAC name is 1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene
PubChem CID141294018
Molecular FormulaC36H56Br2S
Molecular Weight680.72 g/mol
Exact Mass678.25
IUPAC Name1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene
SMILESBrc1ccc(CCCCCCCCCCCCSCCCCCCCCCCCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C36H56Br2S/c37-35-27-23-33(24-28-35)21-17-13-9-5-1-3-7-11-15-19-31-39-32-20-16-12-8-4-2-6-10-14-18-22-34-25-29-36(38)30-26-34/h23-30H,1-22,31-32H2
InChIKeyUWTSVEGZQOGEND-UHFFFAOYSA-N
XLogP13.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.72
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene?
The IUPAC name of 1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene (CID 141294018) is 1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene.
What is the SMILES notation for 1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene?
The canonical SMILES for 1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene is Brc1ccc(CCCCCCCCCCCCSCCCCCCCCCCCCc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene?
The InChIKey is UWTSVEGZQOGEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56Br2S/c37-35-27-23-33(24-28-35)21-17-13-9-5-1-3-7-11-15-19-31-39-32-20-16-12-8-4-2-6-10-14-18-22-34-25-29-36(38)30-26-34/h23-30H,1-22,31-32H2.
What are the key properties of 1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene?
1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene has a molecular weight of 680.72 g/mol, XLogP of 13.53, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene is sourced from PubChem (CID 141294018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).