2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole

C40H24N8O2 — CID 118564715

IUPAC2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(/C4=N/c5cccnc5/C(c5ccc(-c6nnc(-c7ccccc7)o6)cc5)=N\c5cccnc54)cc3)o2)cc1
InChIInChI=1S/C40H24N8O2/c1-3-9-27(10-4-1)37-45-47-39(49-37)29-19-15-25(16-20-29)33-35-31(13-7-23-41-35)44-34(36-32(43-33)14-8-24-42-36)26-17-21-30(22-18-26)40-48-46-38(50-40)28-11-5-2-6-12-28/h1-24H/b35-33+,36-34+,43-32-,43-33-,44-31-,44-34-
InChIKeyNQDACIDIUFKIPA-ZFRPQKHMSA-N
MW648.69 g/mol
LogP8.56
Rot. Bonds6

About 2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole

2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 118564715) has the molecular formula C40H24N8O2 and a molecular weight of 648.69 g/mol. Its IUPAC name is 2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole
PubChem CID118564715
Molecular FormulaC40H24N8O2
Molecular Weight648.69 g/mol
Exact Mass648.20
IUPAC Name2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(/C4=N/c5cccnc5/C(c5ccc(-c6nnc(-c7ccccc7)o6)cc5)=N\c5cccnc54)cc3)o2)cc1
InChIInChI=1S/C40H24N8O2/c1-3-9-27(10-4-1)37-45-47-39(49-37)29-19-15-25(16-20-29)33-35-31(13-7-23-41-35)44-34(36-32(43-33)14-8-24-42-36)26-17-21-30(22-18-26)40-48-46-38(50-40)28-11-5-2-6-12-28/h1-24H/b35-33+,36-34+,43-32-,43-33-,44-31-,44-34-
InChIKeyNQDACIDIUFKIPA-ZFRPQKHMSA-N
XLogP8.56
TPSA128.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole (CID 118564715) is 2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3ccc(/C4=N/c5cccnc5/C(c5ccc(-c6nnc(-c7ccccc7)o6)cc5)=N\c5cccnc54)cc3)o2)cc1.
What is the InChIKey of 2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole?
The InChIKey is NQDACIDIUFKIPA-ZFRPQKHMSA-N. The full InChI is InChI=1S/C40H24N8O2/c1-3-9-27(10-4-1)37-45-47-39(49-37)29-19-15-25(16-20-29)33-35-31(13-7-23-41-35)44-34(36-32(43-33)14-8-24-42-36)26-17-21-30(22-18-26)40-48-46-38(50-40)28-11-5-2-6-12-28/h1-24H/b35-33+,36-34+,43-32-,43-33-,44-31-,44-34-.
What are the key properties of 2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole?
2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 648.69 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-[11-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaen-3-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 118564715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).