N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline

C74H61N9O3 — CID 102110193

IUPACN-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(OCCCCCCOc4ccc(-c5ccc(N(c6ccc(/C=N/c7cc8cccnc8c8ncccc78)cc6)c6ccc(/C=N/c7cc8cccnc8c8ncccc78)cc6)cc5)cc4)cc3)o2)cc1
InChIInChI=1S/C74H61N9O3/c1-74(2,3)58-28-20-54(21-29-58)72-81-82-73(86-72)55-26-38-63(39-27-55)85-45-7-5-4-6-44-84-62-36-24-53(25-37-62)52-22-34-61(35-23-52)83(59-30-16-50(17-31-59)48-79-66-46-56-12-8-40-75-68(56)70-64(66)14-10-42-77-70)60-32-18-51(19-33-60)49-80-67-47-57-13-9-41-76-69(57)71-65(67)15-11-43-78-71/h8-43,46-49H,4-7,44-45H2,1-3H3/b79-48+,80-49+
InChIKeySYZNAJIIHZLYAL-OKJGSGJHSA-N
MW1124.36 g/mol
LogP18.55
Rot. Bonds19

About N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline

N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline (PubChem CID 102110193) has the molecular formula C74H61N9O3 and a molecular weight of 1124.36 g/mol. Its IUPAC name is N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline
PubChem CID102110193
Molecular FormulaC74H61N9O3
Molecular Weight1124.36 g/mol
Exact Mass1123.49
IUPAC NameN-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(OCCCCCCOc4ccc(-c5ccc(N(c6ccc(/C=N/c7cc8cccnc8c8ncccc78)cc6)c6ccc(/C=N/c7cc8cccnc8c8ncccc78)cc6)cc5)cc4)cc3)o2)cc1
InChIInChI=1S/C74H61N9O3/c1-74(2,3)58-28-20-54(21-29-58)72-81-82-73(86-72)55-26-38-63(39-27-55)85-45-7-5-4-6-44-84-62-36-24-53(25-37-62)52-22-34-61(35-23-52)83(59-30-16-50(17-31-59)48-79-66-46-56-12-8-40-75-68(56)70-64(66)14-10-42-77-70)60-32-18-51(19-33-60)49-80-67-47-57-13-9-41-76-69(57)71-65(67)15-11-43-78-71/h8-43,46-49H,4-7,44-45H2,1-3H3/b79-48+,80-49+
InChIKeySYZNAJIIHZLYAL-OKJGSGJHSA-N
XLogP18.55
TPSA136.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.36
LogP ≤ 518.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline?
The IUPAC name of N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline (CID 102110193) is N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline.
What is the SMILES notation for N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline?
The canonical SMILES for N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline is CC(C)(C)c1ccc(-c2nnc(-c3ccc(OCCCCCCOc4ccc(-c5ccc(N(c6ccc(/C=N/c7cc8cccnc8c8ncccc78)cc6)c6ccc(/C=N/c7cc8cccnc8c8ncccc78)cc6)cc5)cc4)cc3)o2)cc1.
What is the InChIKey of N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline?
The InChIKey is SYZNAJIIHZLYAL-OKJGSGJHSA-N. The full InChI is InChI=1S/C74H61N9O3/c1-74(2,3)58-28-20-54(21-29-58)72-81-82-73(86-72)55-26-38-63(39-27-55)85-45-7-5-4-6-44-84-62-36-24-53(25-37-62)52-22-34-61(35-23-52)83(59-30-16-50(17-31-59)48-79-66-46-56-12-8-40-75-68(56)70-64(66)14-10-42-77-70)60-32-18-51(19-33-60)49-80-67-47-57-13-9-41-76-69(57)71-65(67)15-11-43-78-71/h8-43,46-49H,4-7,44-45H2,1-3H3/b79-48+,80-49+.
What are the key properties of N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline?
N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline has a molecular weight of 1124.36 g/mol, XLogP of 18.55, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexoxy]phenyl]phenyl]-4-(1,10-phenanthrolin-5-yliminomethyl)-N-[4-(1,10-phenanthrolin-5-yliminomethyl)phenyl]aniline is sourced from PubChem (CID 102110193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).