2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole

C60H36N8O — CID 58049713

IUPAC2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5nnc(-c6nc(-c7ccccc7)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccc8)nc67)o5)nc(-c5ccccc5)nc4c3n2)cc1
InChIInChI=1S/C60H36N8O/c1-7-19-37(20-8-1)47-35-49(39-23-11-3-12-24-39)61-51-43(47)31-33-45-53(51)63-57(41-27-15-5-16-28-41)65-55(45)59-67-68-60(69-59)56-46-34-32-44-48(38-21-9-2-10-22-38)36-50(40-25-13-4-14-26-40)62-52(44)54(46)64-58(66-56)42-29-17-6-18-30-42/h1-36H
InChIKeyFETJVYQLAJWGDS-UHFFFAOYSA-N
MW885.00 g/mol
LogP14.39
Rot. Bonds8

About 2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole

2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole (PubChem CID 58049713) has the molecular formula C60H36N8O and a molecular weight of 885.00 g/mol. Its IUPAC name is 2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole
PubChem CID58049713
Molecular FormulaC60H36N8O
Molecular Weight885.00 g/mol
Exact Mass884.30
IUPAC Name2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5nnc(-c6nc(-c7ccccc7)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccc8)nc67)o5)nc(-c5ccccc5)nc4c3n2)cc1
InChIInChI=1S/C60H36N8O/c1-7-19-37(20-8-1)47-35-49(39-23-11-3-12-24-39)61-51-43(47)31-33-45-53(51)63-57(41-27-15-5-16-28-41)65-55(45)59-67-68-60(69-59)56-46-34-32-44-48(38-21-9-2-10-22-38)36-50(40-25-13-4-14-26-40)62-52(44)54(46)64-58(66-56)42-29-17-6-18-30-42/h1-36H
InChIKeyFETJVYQLAJWGDS-UHFFFAOYSA-N
XLogP14.39
TPSA116.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.00
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole (CID 58049713) is 2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole is c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5nnc(-c6nc(-c7ccccc7)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccc8)nc67)o5)nc(-c5ccccc5)nc4c3n2)cc1.
What is the InChIKey of 2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole?
The InChIKey is FETJVYQLAJWGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N8O/c1-7-19-37(20-8-1)47-35-49(39-23-11-3-12-24-39)61-51-43(47)31-33-45-53(51)63-57(41-27-15-5-16-28-41)65-55(45)59-67-68-60(69-59)56-46-34-32-44-48(38-21-9-2-10-22-38)36-50(40-25-13-4-14-26-40)62-52(44)54(46)64-58(66-56)42-29-17-6-18-30-42/h1-36H.
What are the key properties of 2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole?
2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole has a molecular weight of 885.00 g/mol, XLogP of 14.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 58049713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).