N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide

C78H123N3O6 — CID 132572427

IUPACN-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)CCCCCCCCCCC(O)CCCCCC)cc3)cc(-c3ccc(NC(=O)CCCCCCCCCCC(O)CCCCCC)cc3)c2)cc1
InChIInChI=1S/C78H123N3O6/c1-4-7-10-31-40-73(82)43-34-25-19-13-16-22-28-37-46-76(85)79-70-55-49-64(50-56-70)67-61-68(65-51-57-71(58-52-65)80-77(86)47-38-29-23-17-14-20-26-35-44-74(83)41-32-11-8-5-2)63-69(62-67)66-53-59-72(60-54-66)81-78(87)48-39-30-24-18-15-21-27-36-45-75(84)42-33-12-9-6-3/h49-63,73-75,82-84H,4-48H2,1-3H3,(H,79,85)(H,80,86)(H,81,87)
InChIKeyRARLHKRCBXWZSB-UHFFFAOYSA-N
MW1198.86 g/mol
LogP22.20
Rot. Bonds54

About N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide

N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide (PubChem CID 132572427) has the molecular formula C78H123N3O6 and a molecular weight of 1198.86 g/mol. Its IUPAC name is N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide.

Molecular Properties

Compound NameN-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide
PubChem CID132572427
Molecular FormulaC78H123N3O6
Molecular Weight1198.86 g/mol
Exact Mass1197.94
IUPAC NameN-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)CCCCCCCCCCC(O)CCCCCC)cc3)cc(-c3ccc(NC(=O)CCCCCCCCCCC(O)CCCCCC)cc3)c2)cc1
InChIInChI=1S/C78H123N3O6/c1-4-7-10-31-40-73(82)43-34-25-19-13-16-22-28-37-46-76(85)79-70-55-49-64(50-56-70)67-61-68(65-51-57-71(58-52-65)80-77(86)47-38-29-23-17-14-20-26-35-44-74(83)41-32-11-8-5-2)63-69(62-67)66-53-59-72(60-54-66)81-78(87)48-39-30-24-18-15-21-27-36-45-75(84)42-33-12-9-6-3/h49-63,73-75,82-84H,4-48H2,1-3H3,(H,79,85)(H,80,86)(H,81,87)
InChIKeyRARLHKRCBXWZSB-UHFFFAOYSA-N
XLogP22.20
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.86
LogP ≤ 522.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[4-(4-hydroxyphenyl)phenyl]octanamide
CID 139889893
12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide
CID 70182552
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-[4-(4-aminophenyl)phenyl]pentanamide
CID 90390735
N-(4-ethenylphenyl)hexanamide
CID 132540479
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
N-(4-hydroxyphenyl)-6-(2-octadecanoylhydrazinyl)-6-oxohexanamide
CID 139759322

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide?
The IUPAC name of N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide (CID 132572427) is N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide.
What is the SMILES notation for N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide?
The canonical SMILES for N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide is CCCCCCC(O)CCCCCCCCCCC(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)CCCCCCCCCCC(O)CCCCCC)cc3)cc(-c3ccc(NC(=O)CCCCCCCCCCC(O)CCCCCC)cc3)c2)cc1.
What is the InChIKey of N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide?
The InChIKey is RARLHKRCBXWZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H123N3O6/c1-4-7-10-31-40-73(82)43-34-25-19-13-16-22-28-37-46-76(85)79-70-55-49-64(50-56-70)67-61-68(65-51-57-71(58-52-65)80-77(86)47-38-29-23-17-14-20-26-35-44-74(83)41-32-11-8-5-2)63-69(62-67)66-53-59-72(60-54-66)81-78(87)48-39-30-24-18-15-21-27-36-45-75(84)42-33-12-9-6-3/h49-63,73-75,82-84H,4-48H2,1-3H3,(H,79,85)(H,80,86)(H,81,87).
What are the key properties of N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide?
N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide has a molecular weight of 1198.86 g/mol, XLogP of 22.20, 54 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide is sourced from PubChem (CID 132572427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).