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

C58H36N8O — CID 122593851

IUPAC2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2cccc(-c3ccnc(-n4c5ccccc5c5ccc(-c6nnc(-c7ccc8c9ccccc9n(-c9nccc(-c%10cccc(-c%11ccccc%11)c%10)n9)c8c7)o6)cc54)n3)c2)cc1
InChIInChI=1S/C58H36N8O/c1-3-13-37(14-4-1)39-17-11-19-41(33-39)49-29-31-59-57(61-49)65-51-23-9-7-21-45(51)47-27-25-43(35-53(47)65)55-63-64-56(67-55)44-26-28-48-46-22-8-10-24-52(46)66(54(48)36-44)58-60-32-30-50(62-58)42-20-12-18-40(34-42)38-15-5-2-6-16-38/h1-36H
InChIKeySHEUVJPIEJNZOU-UHFFFAOYSA-N
MW860.98 g/mol
LogP13.85
Rot. Bonds8

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

2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole (PubChem CID 122593851) has the molecular formula C58H36N8O and a molecular weight of 860.98 g/mol. Its IUPAC name is 2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole
PubChem CID122593851
Molecular FormulaC58H36N8O
Molecular Weight860.98 g/mol
Exact Mass860.30
IUPAC Name2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole
SMILESc1ccc(-c2cccc(-c3ccnc(-n4c5ccccc5c5ccc(-c6nnc(-c7ccc8c9ccccc9n(-c9nccc(-c%10cccc(-c%11ccccc%11)c%10)n9)c8c7)o6)cc54)n3)c2)cc1
InChIInChI=1S/C58H36N8O/c1-3-13-37(14-4-1)39-17-11-19-41(33-39)49-29-31-59-57(61-49)65-51-23-9-7-21-45(51)47-27-25-43(35-53(47)65)55-63-64-56(67-55)44-26-28-48-46-22-8-10-24-52(46)66(54(48)36-44)58-60-32-30-50(62-58)42-20-12-18-40(34-42)38-15-5-2-6-16-38/h1-36H
InChIKeySHEUVJPIEJNZOU-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-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole (CID 122593851) is 2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole is c1ccc(-c2cccc(-c3ccnc(-n4c5ccccc5c5ccc(-c6nnc(-c7ccc8c9ccccc9n(-c9nccc(-c%10cccc(-c%11ccccc%11)c%10)n9)c8c7)o6)cc54)n3)c2)cc1.
What is the InChIKey of 2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole?
The InChIKey is SHEUVJPIEJNZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N8O/c1-3-13-37(14-4-1)39-17-11-19-41(33-39)49-29-31-59-57(61-49)65-51-23-9-7-21-45(51)47-27-25-43(35-53(47)65)55-63-64-56(67-55)44-26-28-48-46-22-8-10-24-52(46)66(54(48)36-44)58-60-32-30-50(62-58)42-20-12-18-40(34-42)38-15-5-2-6-16-38/h1-36H.
What are the key properties of 2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole?
2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-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-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 122593851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).