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

C48H30N6O — CID 122593741

IUPAC2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5nnc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)o5)ccc43)n2)cc1
InChIInChI=1S/C48H30N6O/c1-4-15-31(16-5-1)40-30-41(32-17-6-2-7-18-32)50-48(49-40)54-43-26-13-11-22-36(43)39-29-33(27-28-44(39)54)46-51-52-47(55-46)38-24-14-23-37-35-21-10-12-25-42(35)53(45(37)38)34-19-8-3-9-20-34/h1-30H
InChIKeyQVAITMDREXIAOE-UHFFFAOYSA-N
MW706.81 g/mol
LogP11.72
Rot. Bonds6

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

2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole (PubChem CID 122593741) has the molecular formula C48H30N6O and a molecular weight of 706.81 g/mol. Its IUPAC name is 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole
PubChem CID122593741
Molecular FormulaC48H30N6O
Molecular Weight706.81 g/mol
Exact Mass706.25
IUPAC Name2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5nnc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)o5)ccc43)n2)cc1
InChIInChI=1S/C48H30N6O/c1-4-15-31(16-5-1)40-30-41(32-17-6-2-7-18-32)50-48(49-40)54-43-26-13-11-22-36(43)39-29-33(27-28-44(39)54)46-51-52-47(55-46)38-24-14-23-37-35-21-10-12-25-42(35)53(45(37)38)34-19-8-3-9-20-34/h1-30H
InChIKeyQVAITMDREXIAOE-UHFFFAOYSA-N
XLogP11.72
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole (CID 122593741) is 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5nnc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)o5)ccc43)n2)cc1.
What is the InChIKey of 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole?
The InChIKey is QVAITMDREXIAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6O/c1-4-15-31(16-5-1)40-30-41(32-17-6-2-7-18-32)50-48(49-40)54-43-26-13-11-22-36(43)39-29-33(27-28-44(39)54)46-51-52-47(55-46)38-24-14-23-37-35-21-10-12-25-42(35)53(45(37)38)34-19-8-3-9-20-34/h1-30H.
What are the key properties of 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole?
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole has a molecular weight of 706.81 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 122593741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).