[4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate

C41H52O2S2 — CID 70388552

IUPAC[4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCCCCCCSc1ccc(-c2ccc(OC(=O)C3(SCCCCC)C=CC(c4ccccc4)=CC3)cc2)cc1
InChIInChI=1S/C41H52O2S2/c1-3-5-7-8-9-10-11-12-17-32-44-39-26-22-36(23-27-39)35-20-24-38(25-21-35)43-40(42)41(45-33-16-6-4-2)30-28-37(29-31-41)34-18-14-13-15-19-34/h13-15,18-30H,3-12,16-17,31-33H2,1-2H3
InChIKeyBFWBLNDEBCIIOC-UHFFFAOYSA-N
MW641.00 g/mol
LogP12.59
Rot. Bonds20

About [4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate

[4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 70388552) has the molecular formula C41H52O2S2 and a molecular weight of 641.00 g/mol. Its IUPAC name is [4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name[4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID70388552
Molecular FormulaC41H52O2S2
Molecular Weight641.00 g/mol
Exact Mass640.34
IUPAC Name[4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCCCCCCSc1ccc(-c2ccc(OC(=O)C3(SCCCCC)C=CC(c4ccccc4)=CC3)cc2)cc1
InChIInChI=1S/C41H52O2S2/c1-3-5-7-8-9-10-11-12-17-32-44-39-26-22-36(23-27-39)35-20-24-38(25-21-35)43-40(42)41(45-33-16-6-4-2)30-28-37(29-31-41)34-18-14-13-15-19-34/h13-15,18-30H,3-12,16-17,31-33H2,1-2H3
InChIKeyBFWBLNDEBCIIOC-UHFFFAOYSA-N
XLogP12.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.00
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-decylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate;[4-(4-nonylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 88626380
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 69344800
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 88625404
1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488

Frequently Asked Questions

What is the IUPAC name of [4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of [4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate (CID 70388552) is [4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for [4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for [4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate is CCCCCCCCCCCSc1ccc(-c2ccc(OC(=O)C3(SCCCCC)C=CC(c4ccccc4)=CC3)cc2)cc1.
What is the InChIKey of [4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is BFWBLNDEBCIIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O2S2/c1-3-5-7-8-9-10-11-12-17-32-44-39-26-22-36(23-27-39)35-20-24-38(25-21-35)43-40(42)41(45-33-16-6-4-2)30-28-37(29-31-41)34-18-14-13-15-19-34/h13-15,18-30H,3-12,16-17,31-33H2,1-2H3.
What are the key properties of [4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate?
[4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 641.00 g/mol, XLogP of 12.59, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 70388552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).