N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline

C49H37N7O2 — CID 102574495

IUPACN,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline
SMILESc1ccc(-c2nnc(-c3ccc(OCCCCn4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)nc5c6cccnc6c6ncccc6c54)cc3)o2)cc1
InChIInChI=1S/C49H37N7O2/c1-4-14-35(15-5-1)48-53-54-49(58-48)36-24-28-40(29-25-36)57-33-11-10-32-55-46-42-21-13-31-51-44(42)43-41(20-12-30-50-43)45(46)52-47(55)34-22-26-39(27-23-34)56(37-16-6-2-7-17-37)38-18-8-3-9-19-38/h1-9,12-31H,10-11,32-33H2
InChIKeyFEFQYODJCBUKJB-UHFFFAOYSA-N
MW755.88 g/mol
LogP11.85
Rot. Bonds12

About N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline

N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline (PubChem CID 102574495) has the molecular formula C49H37N7O2 and a molecular weight of 755.88 g/mol. Its IUPAC name is N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline
PubChem CID102574495
Molecular FormulaC49H37N7O2
Molecular Weight755.88 g/mol
Exact Mass755.30
IUPAC NameN,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline
SMILESc1ccc(-c2nnc(-c3ccc(OCCCCn4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)nc5c6cccnc6c6ncccc6c54)cc3)o2)cc1
InChIInChI=1S/C49H37N7O2/c1-4-14-35(15-5-1)48-53-54-49(58-48)36-24-28-40(29-25-36)57-33-11-10-32-55-46-42-21-13-31-51-44(42)43-41(20-12-30-50-43)45(46)52-47(55)34-22-26-39(27-23-34)56(37-16-6-2-7-17-37)38-18-8-3-9-19-38/h1-9,12-31H,10-11,32-33H2
InChIKeyFEFQYODJCBUKJB-UHFFFAOYSA-N
XLogP11.85
TPSA94.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.88
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline (CID 102574495) is N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline is c1ccc(-c2nnc(-c3ccc(OCCCCn4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)nc5c6cccnc6c6ncccc6c54)cc3)o2)cc1.
What is the InChIKey of N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline?
The InChIKey is FEFQYODJCBUKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N7O2/c1-4-14-35(15-5-1)48-53-54-49(58-48)36-24-28-40(29-25-36)57-33-11-10-32-55-46-42-21-13-31-51-44(42)43-41(20-12-30-50-43)45(46)52-47(55)34-22-26-39(27-23-34)56(37-16-6-2-7-17-37)38-18-8-3-9-19-38/h1-9,12-31H,10-11,32-33H2.
What are the key properties of N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline?
N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline has a molecular weight of 755.88 g/mol, XLogP of 11.85, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[3-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]butyl]imidazo[4,5-f][1,10]phenanthrolin-2-yl]aniline is sourced from PubChem (CID 102574495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).