3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide

C65H91NO4S — CID 132606320

IUPAC3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)Nc2ccc(C#Cc3ccc(C#Cc4ccc(S)cc4)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C65H91NO4S/c1-4-7-10-13-16-19-22-25-28-31-50-68-62-53-59(65(67)66-60-46-42-57(43-47-60)40-38-55-34-36-56(37-35-55)39-41-58-44-48-61(71)49-45-58)54-63(69-51-32-29-26-23-20-17-14-11-8-5-2)64(62)70-52-33-30-27-24-21-18-15-12-9-6-3/h34-37,42-49,53-54,71H,4-33,50-52H2,1-3H3,(H,66,67)
InChIKeyGYUPRNVACIUAEY-UHFFFAOYSA-N
MW982.51 g/mol
LogP18.93
Rot. Bonds38

About 3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide

3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide (PubChem CID 132606320) has the molecular formula C65H91NO4S and a molecular weight of 982.51 g/mol. Its IUPAC name is 3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide
PubChem CID132606320
Molecular FormulaC65H91NO4S
Molecular Weight982.51 g/mol
Exact Mass981.67
IUPAC Name3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)Nc2ccc(C#Cc3ccc(C#Cc4ccc(S)cc4)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C65H91NO4S/c1-4-7-10-13-16-19-22-25-28-31-50-68-62-53-59(65(67)66-60-46-42-57(43-47-60)40-38-55-34-36-56(37-35-55)39-41-58-44-48-61(71)49-45-58)54-63(69-51-32-29-26-23-20-17-14-11-8-5-2)64(62)70-52-33-30-27-24-21-18-15-12-9-6-3/h34-37,42-49,53-54,71H,4-33,50-52H2,1-3H3,(H,66,67)
InChIKeyGYUPRNVACIUAEY-UHFFFAOYSA-N
XLogP18.93
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.51
LogP ≤ 518.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide
CID 101482613
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
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CID 18848410
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide?
The IUPAC name of 3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide (CID 132606320) is 3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide.
What is the SMILES notation for 3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide?
The canonical SMILES for 3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide is CCCCCCCCCCCCOc1cc(C(=O)Nc2ccc(C#Cc3ccc(C#Cc4ccc(S)cc4)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide?
The InChIKey is GYUPRNVACIUAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H91NO4S/c1-4-7-10-13-16-19-22-25-28-31-50-68-62-53-59(65(67)66-60-46-42-57(43-47-60)40-38-55-34-36-56(37-35-55)39-41-58-44-48-61(71)49-45-58)54-63(69-51-32-29-26-23-20-17-14-11-8-5-2)64(62)70-52-33-30-27-24-21-18-15-12-9-6-3/h34-37,42-49,53-54,71H,4-33,50-52H2,1-3H3,(H,66,67).
What are the key properties of 3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide?
3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide has a molecular weight of 982.51 g/mol, XLogP of 18.93, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide is sourced from PubChem (CID 132606320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).