2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole

C42H27N7O — CID 58480114

IUPAC2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESc1ccc(-n2c(-c3cc(-c4cccnc4)cc(-c4cc(-c5cccnc5)cc(-c5nnc(-c6cccnc6)o5)c4)c3)nc3ccccc32)cc1
InChIInChI=1S/C42H27N7O/c1-2-12-37(13-3-1)49-39-15-5-4-14-38(39)46-40(49)35-21-31(28-9-6-16-43-25-28)19-33(22-35)34-20-32(29-10-7-17-44-26-29)23-36(24-34)42-48-47-41(50-42)30-11-8-18-45-27-30/h1-27H
InChIKeyAEMPNXOABCPWJU-UHFFFAOYSA-N
MW645.73 g/mol
LogP9.60
Rot. Bonds7

About 2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole

2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 58480114) has the molecular formula C42H27N7O and a molecular weight of 645.73 g/mol. Its IUPAC name is 2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
PubChem CID58480114
Molecular FormulaC42H27N7O
Molecular Weight645.73 g/mol
Exact Mass645.23
IUPAC Name2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESc1ccc(-n2c(-c3cc(-c4cccnc4)cc(-c4cc(-c5cccnc5)cc(-c5nnc(-c6cccnc6)o5)c4)c3)nc3ccccc32)cc1
InChIInChI=1S/C42H27N7O/c1-2-12-37(13-3-1)49-39-15-5-4-14-38(39)46-40(49)35-21-31(28-9-6-16-43-25-28)19-33(22-35)34-20-32(29-10-7-17-44-26-29)23-36(24-34)42-48-47-41(50-42)30-11-8-18-45-27-30/h1-27H
InChIKeyAEMPNXOABCPWJU-UHFFFAOYSA-N
XLogP9.60
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.73
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole (CID 58480114) is 2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole is c1ccc(-n2c(-c3cc(-c4cccnc4)cc(-c4cc(-c5cccnc5)cc(-c5nnc(-c6cccnc6)o5)c4)c3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The InChIKey is AEMPNXOABCPWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N7O/c1-2-12-37(13-3-1)49-39-15-5-4-14-38(39)46-40(49)35-21-31(28-9-6-16-43-25-28)19-33(22-35)34-20-32(29-10-7-17-44-26-29)23-36(24-34)42-48-47-41(50-42)30-11-8-18-45-27-30/h1-27H.
What are the key properties of 2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole has a molecular weight of 645.73 g/mol, XLogP of 9.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 58480114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).