4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

C64H36N8O — CID 88554040

IUPAC4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1nnc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)o1
InChIInChI=1S/C64H36N8O/c65-37-51-55(47-33-31-45-49(39-19-7-1-8-20-39)35-53(41-23-11-3-12-24-41)67-59(45)61(47)69-57(51)43-27-15-5-16-28-43)63-71-72-64(73-63)56-48-34-32-46-50(40-21-9-2-10-22-40)36-54(42-25-13-4-14-26-42)68-60(46)62(48)70-58(52(56)38-66)44-29-17-6-18-30-44/h1-36H
InChIKeyZPXTUYLKKFSSQV-UHFFFAOYSA-N
MW933.05 g/mol
LogP15.34
Rot. Bonds8

About 4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (PubChem CID 88554040) has the molecular formula C64H36N8O and a molecular weight of 933.05 g/mol. Its IUPAC name is 4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.

Molecular Properties

Compound Name4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
PubChem CID88554040
Molecular FormulaC64H36N8O
Molecular Weight933.05 g/mol
Exact Mass932.30
IUPAC Name4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1nnc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)o1
InChIInChI=1S/C64H36N8O/c65-37-51-55(47-33-31-45-49(39-19-7-1-8-20-39)35-53(41-23-11-3-12-24-41)67-59(45)61(47)69-57(51)43-27-15-5-16-28-43)63-71-72-64(73-63)56-48-34-32-46-50(40-21-9-2-10-22-40)36-54(42-25-13-4-14-26-42)68-60(46)62(48)70-58(52(56)38-66)44-29-17-6-18-30-44/h1-36H
InChIKeyZPXTUYLKKFSSQV-UHFFFAOYSA-N
XLogP15.34
TPSA138.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.05
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
The IUPAC name of 4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (CID 88554040) is 4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.
What is the SMILES notation for 4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
The canonical SMILES for 4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is N#Cc1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1nnc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)o1.
What is the InChIKey of 4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
The InChIKey is ZPXTUYLKKFSSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N8O/c65-37-51-55(47-33-31-45-49(39-19-7-1-8-20-39)35-53(41-23-11-3-12-24-41)67-59(45)61(47)69-57(51)43-27-15-5-16-28-43)63-71-72-64(73-63)56-48-34-32-46-50(40-21-9-2-10-22-40)36-54(42-25-13-4-14-26-42)68-60(46)62(48)70-58(52(56)38-66)44-29-17-6-18-30-44/h1-36H.
What are the key properties of 4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile has a molecular weight of 933.05 g/mol, XLogP of 15.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is sourced from PubChem (CID 88554040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).