2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole

C58H36N8O — CID 122593794

IUPAC2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5nnc(-c6cccc7c6c6ccccc6n7-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)o5)cc43)n2)cc1
InChIInChI=1S/C58H36N8O/c1-5-18-37(19-6-1)46-35-47(38-20-7-2-8-21-38)60-57(59-46)65-51-30-16-14-27-44(51)54-45(28-17-31-52(54)65)56-64-63-55(67-56)41-32-33-43-42-26-13-15-29-50(42)66(53(43)34-41)58-61-48(39-22-9-3-10-23-39)36-49(62-58)40-24-11-4-12-25-40/h1-36H
InChIKeyNOPQLTBMMDUJGC-UHFFFAOYSA-N
MW860.98 g/mol
LogP13.85
Rot. Bonds8

About 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole

2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole (PubChem CID 122593794) has the molecular formula C58H36N8O and a molecular weight of 860.98 g/mol. Its IUPAC name is 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole
PubChem CID122593794
Molecular FormulaC58H36N8O
Molecular Weight860.98 g/mol
Exact Mass860.30
IUPAC Name2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5nnc(-c6cccc7c6c6ccccc6n7-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)o5)cc43)n2)cc1
InChIInChI=1S/C58H36N8O/c1-5-18-37(19-6-1)46-35-47(38-20-7-2-8-21-38)60-57(59-46)65-51-30-16-14-27-44(51)54-45(28-17-31-52(54)65)56-64-63-55(67-56)41-32-33-43-42-26-13-15-29-50(42)66(53(43)34-41)58-61-48(39-22-9-3-10-23-39)36-49(62-58)40-24-11-4-12-25-40/h1-36H
InChIKeyNOPQLTBMMDUJGC-UHFFFAOYSA-N
XLogP13.85
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.98
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole (CID 122593794) is 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5nnc(-c6cccc7c6c6ccccc6n7-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)o5)cc43)n2)cc1.
What is the InChIKey of 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is NOPQLTBMMDUJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N8O/c1-5-18-37(19-6-1)46-35-47(38-20-7-2-8-21-38)60-57(59-46)65-51-30-16-14-27-44(51)54-45(28-17-31-52(54)65)56-64-63-55(67-56)41-32-33-43-42-26-13-15-29-50(42)66(53(43)34-41)58-61-48(39-22-9-3-10-23-39)36-49(62-58)40-24-11-4-12-25-40/h1-36H.
What are the key properties of 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole?
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 860.98 g/mol, XLogP of 13.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 122593794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).