[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

C79H98O4S4 — CID 88626380

IUPAC[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
SMILESCCCCCCCCCCSc1ccc(-c2ccc(OC(=O)C3(SCCCCC)C=CC(c4ccccc4)=CC3)cc2)cc1.CCCCCCCCCSc1ccc(-c2ccc(OC(=O)C3(SCCCCC)C=CC(c4ccccc4)=CC3)cc2)cc1
InChIInChI=1S/C40H50O2S2.C39H48O2S2/c1-3-5-7-8-9-10-11-16-31-43-38-25-21-35(22-26-38)34-19-23-37(24-20-34)42-39(41)40(44-32-15-6-4-2)29-27-36(28-30-40)33-17-13-12-14-18-33;1-3-5-7-8-9-10-15-30-42-37-24-20-34(21-25-37)33-18-22-36(23-19-33)41-38(40)39(43-31-14-6-4-2)28-26-35(27-29-39)32-16-12-11-13-17-32/h12-14,17-29H,3-11,15-16,30-32H2,1-2H3;11-13,16-28H,3-10,14-15,29-31H2,1-2H3
InChIKeyLGXDKGOSIXBJNF-UHFFFAOYSA-N
MW1239.92 g/mol
LogP24.00
Rot. Bonds37

About [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

[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 (PubChem CID 88626380) has the molecular formula C79H98O4S4 and a molecular weight of 1239.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88626380
Molecular FormulaC79H98O4S4
Molecular Weight1239.92 g/mol
Exact Mass1238.63
IUPAC Name[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
SMILESCCCCCCCCCCSc1ccc(-c2ccc(OC(=O)C3(SCCCCC)C=CC(c4ccccc4)=CC3)cc2)cc1.CCCCCCCCCSc1ccc(-c2ccc(OC(=O)C3(SCCCCC)C=CC(c4ccccc4)=CC3)cc2)cc1
InChIInChI=1S/C40H50O2S2.C39H48O2S2/c1-3-5-7-8-9-10-11-16-31-43-38-25-21-35(22-26-38)34-19-23-37(24-20-34)42-39(41)40(44-32-15-6-4-2)29-27-36(28-30-40)33-17-13-12-14-18-33;1-3-5-7-8-9-10-15-30-42-37-24-20-34(21-25-37)33-18-22-36(23-19-33)41-38(40)39(43-31-14-6-4-2)28-26-35(27-29-39)32-16-12-11-13-17-32/h12-14,17-29H,3-11,15-16,30-32H2,1-2H3;11-13,16-28H,3-10,14-15,29-31H2,1-2H3
InChIKeyLGXDKGOSIXBJNF-UHFFFAOYSA-N
XLogP24.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.92
LogP ≤ 524.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCSc1ccc(-c2ccc(OC(=O)C3(SCCCCC)C=CC(c4ccccc4)=CC3)cc2)cc1.CCCCCCCCCSc1ccc(-c2ccc(OC(=O)C3(SCCCCC)C=CC(c4ccccc4)=CC3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is LGXDKGOSIXBJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O2S2.C39H48O2S2/c1-3-5-7-8-9-10-11-16-31-43-38-25-21-35(22-26-38)34-19-23-37(24-20-34)42-39(41)40(44-32-15-6-4-2)29-27-36(28-30-40)33-17-13-12-14-18-33;1-3-5-7-8-9-10-15-30-42-37-24-20-34(21-25-37)33-18-22-36(23-19-33)41-38(40)39(43-31-14-6-4-2)28-26-35(27-29-39)32-16-12-11-13-17-32/h12-14,17-29H,3-11,15-16,30-32H2,1-2H3;11-13,16-28H,3-10,14-15,29-31H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 1239.92 g/mol, XLogP of 24.00, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 88626380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).