N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide

C60H75N3O3 — CID 132538113

IUPACN-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide
SMILESCCCCCCCCCC(=O)Nc1ccc(C#Cc2cc(C#Cc3ccc(NC(=O)CCCCCCCCC)cc3)cc(C#Cc3ccc(NC(=O)CCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C60H75N3O3/c1-4-7-10-13-16-19-22-25-58(64)61-55-40-34-49(35-41-55)28-31-52-46-53(32-29-50-36-42-56(43-37-50)62-59(65)26-23-20-17-14-11-8-5-2)48-54(47-52)33-30-51-38-44-57(45-39-51)63-60(66)27-24-21-18-15-12-9-6-3/h34-48H,4-27H2,1-3H3,(H,61,64)(H,62,65)(H,63,66)
InChIKeyMCXNLEHFEBDIKM-UHFFFAOYSA-N
MW886.28 g/mol
LogP15.12
Rot. Bonds27

About N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide

N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide (PubChem CID 132538113) has the molecular formula C60H75N3O3 and a molecular weight of 886.28 g/mol. Its IUPAC name is N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide.

Molecular Properties

Compound NameN-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide
PubChem CID132538113
Molecular FormulaC60H75N3O3
Molecular Weight886.28 g/mol
Exact Mass885.58
IUPAC NameN-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide
SMILESCCCCCCCCCC(=O)Nc1ccc(C#Cc2cc(C#Cc3ccc(NC(=O)CCCCCCCCC)cc3)cc(C#Cc3ccc(NC(=O)CCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C60H75N3O3/c1-4-7-10-13-16-19-22-25-58(64)61-55-40-34-49(35-41-55)28-31-52-46-53(32-29-50-36-42-56(43-37-50)62-59(65)26-23-20-17-14-11-8-5-2)48-54(47-52)33-30-51-38-44-57(45-39-51)63-60(66)27-24-21-18-15-12-9-6-3/h34-48H,4-27H2,1-3H3,(H,61,64)(H,62,65)(H,63,66)
InChIKeyMCXNLEHFEBDIKM-UHFFFAOYSA-N
XLogP15.12
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.28
LogP ≤ 515.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(4-hydroxyphenyl)-6-(2-octadecanoylhydrazinyl)-6-oxohexanamide
CID 139759322
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-[4-(4-hydroxyphenyl)phenyl]octanamide
CID 139889893
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
N-(4-cyanophenyl)pentanamide
CID 2162994
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N-(4-heptylphenyl)heptanamide
CID 101077737

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide?
The IUPAC name of N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide (CID 132538113) is N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide.
What is the SMILES notation for N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide?
The canonical SMILES for N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide is CCCCCCCCCC(=O)Nc1ccc(C#Cc2cc(C#Cc3ccc(NC(=O)CCCCCCCCC)cc3)cc(C#Cc3ccc(NC(=O)CCCCCCCCC)cc3)c2)cc1.
What is the InChIKey of N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide?
The InChIKey is MCXNLEHFEBDIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75N3O3/c1-4-7-10-13-16-19-22-25-58(64)61-55-40-34-49(35-41-55)28-31-52-46-53(32-29-50-36-42-56(43-37-50)62-59(65)26-23-20-17-14-11-8-5-2)48-54(47-52)33-30-51-38-44-57(45-39-51)63-60(66)27-24-21-18-15-12-9-6-3/h34-48H,4-27H2,1-3H3,(H,61,64)(H,62,65)(H,63,66).
What are the key properties of N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide?
N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide has a molecular weight of 886.28 g/mol, XLogP of 15.12, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide is sourced from PubChem (CID 132538113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).