2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole

C62H36N8O — CID 58049719

IUPAC2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole
SMILES[C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1nnc(-c2nc(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)o1
InChIInChI=1S/C62H36N8O/c1-63-59-52(46-34-32-44-48(38-20-8-2-9-21-38)36-50(40-24-12-4-13-25-40)64-54(44)56(46)66-53(59)42-28-16-6-17-29-42)61-69-70-62(71-61)58-47-35-33-45-49(39-22-10-3-11-23-39)37-51(41-26-14-5-15-27-41)65-55(45)57(47)67-60(68-58)43-30-18-7-19-31-43/h2-37H
InChIKeyZXWZTAVKDFWIDH-UHFFFAOYSA-N
MW909.03 g/mol
LogP15.54
Rot. Bonds8

About 2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole

2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole (PubChem CID 58049719) has the molecular formula C62H36N8O and a molecular weight of 909.03 g/mol. Its IUPAC name is 2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole
PubChem CID58049719
Molecular FormulaC62H36N8O
Molecular Weight909.03 g/mol
Exact Mass908.30
IUPAC Name2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole
SMILES[C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1nnc(-c2nc(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)o1
InChIInChI=1S/C62H36N8O/c1-63-59-52(46-34-32-44-48(38-20-8-2-9-21-38)36-50(40-24-12-4-13-25-40)64-54(44)56(46)66-53(59)42-28-16-6-17-29-42)61-69-70-62(71-61)58-47-35-33-45-49(39-22-10-3-11-23-39)37-51(41-26-14-5-15-27-41)65-55(45)57(47)67-60(68-58)43-30-18-7-19-31-43/h2-37H
InChIKeyZXWZTAVKDFWIDH-UHFFFAOYSA-N
XLogP15.54
TPSA107.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.03
LogP ≤ 515.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole (CID 58049719) is 2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole is [C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1nnc(-c2nc(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)o1.
What is the InChIKey of 2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole?
The InChIKey is ZXWZTAVKDFWIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N8O/c1-63-59-52(46-34-32-44-48(38-20-8-2-9-21-38)36-50(40-24-12-4-13-25-40)64-54(44)56(46)66-53(59)42-28-16-6-17-29-42)61-69-70-62(71-61)58-47-35-33-45-49(39-22-10-3-11-23-39)37-51(41-26-14-5-15-27-41)65-55(45)57(47)67-60(68-58)43-30-18-7-19-31-43/h2-37H.
What are the key properties of 2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole?
2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole has a molecular weight of 909.03 g/mol, XLogP of 15.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 58049719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).