2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole

C44H29N3O — CID 59445188

IUPAC2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole
SMILESc1ccc(-c2cccc(-c3nnc(-c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4)o3)c2)cc1
InChIInChI=1S/C44H29N3O/c1-4-11-30(12-5-1)34-17-10-18-37(27-34)44-46-45-43(48-44)33-19-23-38(24-20-33)47-41-25-21-35(31-13-6-2-7-14-31)28-39(41)40-29-36(22-26-42(40)47)32-15-8-3-9-16-32/h1-29H
InChIKeyPAFCKYRXSKBAKS-UHFFFAOYSA-N
MW615.74 g/mol
LogP11.50
Rot. Bonds6

About 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole

2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole (PubChem CID 59445188) has the molecular formula C44H29N3O and a molecular weight of 615.74 g/mol. Its IUPAC name is 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole
PubChem CID59445188
Molecular FormulaC44H29N3O
Molecular Weight615.74 g/mol
Exact Mass615.23
IUPAC Name2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole
SMILESc1ccc(-c2cccc(-c3nnc(-c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4)o3)c2)cc1
InChIInChI=1S/C44H29N3O/c1-4-11-30(12-5-1)34-17-10-18-37(27-34)44-46-45-43(48-44)33-19-23-38(24-20-33)47-41-25-21-35(31-13-6-2-7-14-31)28-39(41)40-29-36(22-26-42(40)47)32-15-8-3-9-16-32/h1-29H
InChIKeyPAFCKYRXSKBAKS-UHFFFAOYSA-N
XLogP11.50
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole (CID 59445188) is 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole is c1ccc(-c2cccc(-c3nnc(-c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4)o3)c2)cc1.
What is the InChIKey of 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole?
The InChIKey is PAFCKYRXSKBAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3O/c1-4-11-30(12-5-1)34-17-10-18-37(27-34)44-46-45-43(48-44)33-19-23-38(24-20-33)47-41-25-21-35(31-13-6-2-7-14-31)28-39(41)40-29-36(22-26-42(40)47)32-15-8-3-9-16-32/h1-29H.
What are the key properties of 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole?
2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole has a molecular weight of 615.74 g/mol, XLogP of 11.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 59445188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).