4-[5-(3-isocyano-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 58049721

IUPAC4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1nnc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)o1
InChIInChI=1S/C64H36N8O/c1-66-62-55(48-35-33-46-50(40-22-10-3-11-23-40)37-53(42-26-14-5-15-27-42)68-59(46)61(48)70-57(62)44-30-18-7-19-31-44)64-72-71-63(73-64)54-47-34-32-45-49(39-20-8-2-9-21-39)36-52(41-24-12-4-13-25-41)67-58(45)60(47)69-56(51(54)38-65)43-28-16-6-17-29-43/h2-37H
InChIKeyLQIVJLSVRFLOLV-UHFFFAOYSA-N
MW933.05 g/mol
LogP16.02
Rot. Bonds8

About 4-[5-(3-isocyano-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-isocyano-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 58049721) has the molecular formula C64H36N8O and a molecular weight of 933.05 g/mol. Its IUPAC name is 4-[5-(3-isocyano-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-isocyano-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 CID58049721
Molecular FormulaC64H36N8O
Molecular Weight933.05 g/mol
Exact Mass932.30
IUPAC Name4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1nnc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)o1
InChIInChI=1S/C64H36N8O/c1-66-62-55(48-35-33-46-50(40-22-10-3-11-23-40)37-53(42-26-14-5-15-27-42)68-59(46)61(48)70-57(62)44-30-18-7-19-31-44)64-72-71-63(73-64)54-47-34-32-45-49(39-20-8-2-9-21-39)36-52(41-24-12-4-13-25-41)67-58(45)60(47)69-56(51(54)38-65)43-28-16-6-17-29-43/h2-37H
InChIKeyLQIVJLSVRFLOLV-UHFFFAOYSA-N
XLogP16.02
TPSA118.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.05
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-(3-isocyano-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phenyl-5-[4-[4-[3-phenyl-5,8-bis(4-phenylphenyl)quinoxalin-2-yl]phenyl]phenyl]-1,3,4-oxadiazole
CID 57729789
2-[4-[4-[5,8-Bis(4-methylphenyl)-3-phenylquinoxalin-2-yl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 57729797
2-Phenyl-5-[4-[4-(3,5,8-triphenylquinoxalin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole
CID 57729832
4-[6,7-bis(4-methylphenyl)-3-[4-(N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anilino)phenyl]quinoxalin-2-yl]-N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
CID 57739295
N-phenyl-4-[3-phenyl-6,7-bis(4-phenylphenyl)quinoxalin-2-yl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
CID 57739303
4-(5,8-dimethyl-3-phenylquinoxalin-2-yl)-N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
CID 57739307
4-(5,8-dinaphthalen-1-yl-3-phenylquinoxalin-2-yl)-N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
CID 57739341
N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4-[3-[4-(N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anilino)phenyl]-5,8-bis(2-phenylphenyl)quinoxalin-2-yl]aniline
CID 57739345
N-[4-[3-[4-[N-naphthalen-1-yl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]phenyl]quinoxalin-2-yl]phenyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]naphthalen-1-amine
CID 57739356
4-[5,8-bis(3,5-dimethylphenyl)-3-[4-(N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anilino)phenyl]quinoxalin-2-yl]-N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
CID 57739359
N-phenyl-4-[3-phenyl-5,8-bis(3-phenylphenyl)quinoxalin-2-yl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
CID 57739365
N-phenyl-N-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-[3-[4-(N-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]anilino)phenyl]quinoxalin-2-yl]aniline
CID 57739366

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-isocyano-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-isocyano-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 58049721) is 4-[5-(3-isocyano-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-isocyano-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-isocyano-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 [C-]#[N+]c1c(-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-isocyano-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 LQIVJLSVRFLOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N8O/c1-66-62-55(48-35-33-46-50(40-22-10-3-11-23-40)37-53(42-26-14-5-15-27-42)68-59(46)61(48)70-57(62)44-30-18-7-19-31-44)64-72-71-63(73-64)54-47-34-32-45-49(39-20-8-2-9-21-39)36-52(41-24-12-4-13-25-41)67-58(45)60(47)69-56(51(54)38-65)43-28-16-6-17-29-43/h2-37H.
What are the key properties of 4-[5-(3-isocyano-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-isocyano-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 16.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-isocyano-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 58049721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).