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

C58H36N8O — CID 122593714

IUPAC2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cccc(-c5nnc(-c6cccc7c8ccccc8n(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c67)o5)c43)n2)cc1
InChIInChI=1S/C58H36N8O/c1-5-19-37(20-6-1)47-35-48(38-21-7-2-8-22-38)60-57(59-47)65-51-33-15-13-27-41(51)43-29-17-31-45(53(43)65)55-63-64-56(67-55)46-32-18-30-44-42-28-14-16-34-52(42)66(54(44)46)58-61-49(39-23-9-3-10-24-39)36-50(62-58)40-25-11-4-12-26-40/h1-36H
InChIKeyPUUWLXFXGLOLGL-UHFFFAOYSA-N
MW860.98 g/mol
LogP13.85
Rot. Bonds8

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

2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole (PubChem CID 122593714) has the molecular formula C58H36N8O and a molecular weight of 860.98 g/mol. Its IUPAC name is 2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole
PubChem CID122593714
Molecular FormulaC58H36N8O
Molecular Weight860.98 g/mol
Exact Mass860.30
IUPAC Name2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cccc(-c5nnc(-c6cccc7c8ccccc8n(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c67)o5)c43)n2)cc1
InChIInChI=1S/C58H36N8O/c1-5-19-37(20-6-1)47-35-48(38-21-7-2-8-22-38)60-57(59-47)65-51-33-15-13-27-41(51)43-29-17-31-45(53(43)65)55-63-64-56(67-55)46-32-18-30-44-42-28-14-16-34-52(42)66(54(44)46)58-61-49(39-23-9-3-10-24-39)36-50(62-58)40-25-11-4-12-26-40/h1-36H
InChIKeyPUUWLXFXGLOLGL-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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole (CID 122593714) is 2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cccc(-c5nnc(-c6cccc7c8ccccc8n(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c67)o5)c43)n2)cc1.
What is the InChIKey of 2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole?
The InChIKey is PUUWLXFXGLOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N8O/c1-5-19-37(20-6-1)47-35-48(38-21-7-2-8-22-38)60-57(59-47)65-51-33-15-13-27-41(51)43-29-17-31-45(53(43)65)55-63-64-56(67-55)46-32-18-30-44-42-28-14-16-34-52(42)66(54(44)46)58-61-49(39-23-9-3-10-24-39)36-50(62-58)40-25-11-4-12-26-40/h1-36H.
What are the key properties of 2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole?
2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-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 2,5-bis[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 122593714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).