2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole

C58H36N6O2 — CID 58161141

IUPAC2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-n3c(-c4ccccc4)c(-c4ccccc4)c4ccc5c6ccc7c(-c8ccccc8)c(-c8ccccc8)n(-c8nnc(-c9ccccc9)o8)c7c6ccc5c43)o2)cc1
InChIInChI=1S/C58H36N6O2/c1-7-19-37(20-8-1)49-47-35-31-43-44-32-36-48-50(38-21-9-2-10-22-38)52(40-25-13-4-14-26-40)64(58-62-60-56(66-58)42-29-17-6-18-30-42)54(48)46(44)34-33-45(43)53(47)63(51(49)39-23-11-3-12-24-39)57-61-59-55(65-57)41-27-15-5-16-28-41/h1-36H
InChIKeyOLZOPBIHUFCCHV-UHFFFAOYSA-N
MW848.97 g/mol
LogP14.65
Rot. Bonds8

About 2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole

2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole (PubChem CID 58161141) has the molecular formula C58H36N6O2 and a molecular weight of 848.97 g/mol. Its IUPAC name is 2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole
PubChem CID58161141
Molecular FormulaC58H36N6O2
Molecular Weight848.97 g/mol
Exact Mass848.29
IUPAC Name2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-n3c(-c4ccccc4)c(-c4ccccc4)c4ccc5c6ccc7c(-c8ccccc8)c(-c8ccccc8)n(-c8nnc(-c9ccccc9)o8)c7c6ccc5c43)o2)cc1
InChIInChI=1S/C58H36N6O2/c1-7-19-37(20-8-1)49-47-35-31-43-44-32-36-48-50(38-21-9-2-10-22-38)52(40-25-13-4-14-26-40)64(58-62-60-56(66-58)42-29-17-6-18-30-42)54(48)46(44)34-33-45(43)53(47)63(51(49)39-23-11-3-12-24-39)57-61-59-55(65-57)41-27-15-5-16-28-41/h1-36H
InChIKeyOLZOPBIHUFCCHV-UHFFFAOYSA-N
XLogP14.65
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.97
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole (CID 58161141) is 2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole is c1ccc(-c2nnc(-n3c(-c4ccccc4)c(-c4ccccc4)c4ccc5c6ccc7c(-c8ccccc8)c(-c8ccccc8)n(-c8nnc(-c9ccccc9)o8)c7c6ccc5c43)o2)cc1.
What is the InChIKey of 2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole?
The InChIKey is OLZOPBIHUFCCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N6O2/c1-7-19-37(20-8-1)49-47-35-31-43-44-32-36-48-50(38-21-9-2-10-22-38)52(40-25-13-4-14-26-40)64(58-62-60-56(66-58)42-29-17-6-18-30-42)54(48)46(44)34-33-45(43)53(47)63(51(49)39-23-11-3-12-24-39)57-61-59-55(65-57)41-27-15-5-16-28-41/h1-36H.
What are the key properties of 2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole?
2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole has a molecular weight of 848.97 g/mol, XLogP of 14.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[6,7,16,17-tetraphenyl-15-(5-phenyl-1,3,4-oxadiazol-2-yl)-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-8-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 58161141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).