2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile

C62H36N8O — CID 88554043

IUPAC2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1nnc(-c2nc(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)o1
InChIInChI=1S/C62H36N8O/c63-37-50-53(46-33-31-44-48(38-19-7-1-8-20-38)35-51(40-23-11-3-12-24-40)64-55(44)57(46)66-54(50)42-27-15-5-16-28-42)61-69-70-62(71-61)59-47-34-32-45-49(39-21-9-2-10-22-39)36-52(41-25-13-4-14-26-41)65-56(45)58(47)67-60(68-59)43-29-17-6-18-30-43/h1-36H
InChIKeyQPTSDPATJJGHQJ-UHFFFAOYSA-N
MW909.03 g/mol
LogP14.87
Rot. Bonds8

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

2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile (PubChem CID 88554043) has the molecular formula C62H36N8O and a molecular weight of 909.03 g/mol. Its IUPAC name is 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile.

Molecular Properties

Compound Name2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile
PubChem CID88554043
Molecular FormulaC62H36N8O
Molecular Weight909.03 g/mol
Exact Mass908.30
IUPAC Name2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1nnc(-c2nc(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)o1
InChIInChI=1S/C62H36N8O/c63-37-50-53(46-33-31-44-48(38-19-7-1-8-20-38)35-51(40-23-11-3-12-24-40)64-55(44)57(46)66-54(50)42-27-15-5-16-28-42)61-69-70-62(71-61)59-47-34-32-45-49(39-21-9-2-10-22-39)36-52(41-25-13-4-14-26-41)65-56(45)58(47)67-60(68-59)43-29-17-6-18-30-43/h1-36H
InChIKeyQPTSDPATJJGHQJ-UHFFFAOYSA-N
XLogP14.87
TPSA127.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.03
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile?
The IUPAC name of 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile (CID 88554043) is 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile.
What is the SMILES notation for 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile?
The canonical SMILES for 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile is N#Cc1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1nnc(-c2nc(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)o1.
What is the InChIKey of 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile?
The InChIKey is QPTSDPATJJGHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N8O/c63-37-50-53(46-33-31-44-48(38-19-7-1-8-20-38)35-51(40-23-11-3-12-24-40)64-55(44)57(46)66-54(50)42-27-15-5-16-28-42)61-69-70-62(71-61)59-47-34-32-45-49(39-21-9-2-10-22-39)36-52(41-25-13-4-14-26-41)65-56(45)58(47)67-60(68-59)43-29-17-6-18-30-43/h1-36H.
What are the key properties of 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile?
2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile has a molecular weight of 909.03 g/mol, XLogP of 14.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazol-2-yl]-1,10-phenanthroline-3-carbonitrile is sourced from PubChem (CID 88554043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).