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

C57H35N9O — CID 126609080

IUPAC2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5nnc(-c6cccc7c6c6ccccc6n7-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)o5)cc43)n2)cc1
InChIInChI=1S/C57H35N9O/c1-5-18-36(19-6-1)45-35-46(37-20-7-2-8-21-37)59-56(58-45)66-47-29-15-13-26-41(47)42-33-32-40(34-50(42)66)54-63-64-55(67-54)44-28-17-31-49-51(44)43-27-14-16-30-48(43)65(49)57-61-52(38-22-9-3-10-23-38)60-53(62-57)39-24-11-4-12-25-39/h1-35H
InChIKeyLAYKUHWVBIHFTO-UHFFFAOYSA-N
MW861.97 g/mol
LogP13.24
Rot. Bonds8

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

2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole (PubChem CID 126609080) has the molecular formula C57H35N9O and a molecular weight of 861.97 g/mol. Its IUPAC name is 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole
PubChem CID126609080
Molecular FormulaC57H35N9O
Molecular Weight861.97 g/mol
Exact Mass861.30
IUPAC Name2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5nnc(-c6cccc7c6c6ccccc6n7-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)o5)cc43)n2)cc1
InChIInChI=1S/C57H35N9O/c1-5-18-36(19-6-1)45-35-46(37-20-7-2-8-21-37)59-56(58-45)66-47-29-15-13-26-41(47)42-33-32-40(34-50(42)66)54-63-64-55(67-54)44-28-17-31-49-51(44)43-27-14-16-30-48(43)65(49)57-61-52(38-22-9-3-10-23-38)60-53(62-57)39-24-11-4-12-25-39/h1-35H
InChIKeyLAYKUHWVBIHFTO-UHFFFAOYSA-N
XLogP13.24
TPSA113.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.97
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole (CID 126609080) is 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5nnc(-c6cccc7c6c6ccccc6n7-c6nc(-c7ccccc7)nc(-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-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is LAYKUHWVBIHFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N9O/c1-5-18-36(19-6-1)45-35-46(37-20-7-2-8-21-37)59-56(58-45)66-47-29-15-13-26-41(47)42-33-32-40(34-50(42)66)54-63-64-55(67-54)44-28-17-31-49-51(44)43-27-14-16-30-48(43)65(49)57-61-52(38-22-9-3-10-23-38)60-53(62-57)39-24-11-4-12-25-39/h1-35H.
What are the key properties of 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole?
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 861.97 g/mol, XLogP of 13.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 126609080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).