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

C46H29N7O — CID 58480044

IUPAC2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESc1ccc(-n2c(-c3cc(-c4cc(-c5cccnc5)cc(-c5nnc(-c6cccnc6)o5)c4)cc(-c4cncc5ccccc45)c3)nc3ccccc32)cc1
InChIInChI=1S/C46H29N7O/c1-2-13-39(14-3-1)53-43-17-7-6-16-42(43)50-44(53)37-22-35(21-36(25-37)41-29-49-27-31-10-4-5-15-40(31)41)34-20-33(30-11-8-18-47-26-30)23-38(24-34)46-52-51-45(54-46)32-12-9-19-48-28-32/h1-29H
InChIKeyVQORATMILVTDKS-UHFFFAOYSA-N
MW695.79 g/mol
LogP10.75
Rot. Bonds7

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

2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 58480044) has the molecular formula C46H29N7O and a molecular weight of 695.79 g/mol. Its IUPAC name is 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
PubChem CID58480044
Molecular FormulaC46H29N7O
Molecular Weight695.79 g/mol
Exact Mass695.24
IUPAC Name2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESc1ccc(-n2c(-c3cc(-c4cc(-c5cccnc5)cc(-c5nnc(-c6cccnc6)o5)c4)cc(-c4cncc5ccccc45)c3)nc3ccccc32)cc1
InChIInChI=1S/C46H29N7O/c1-2-13-39(14-3-1)53-43-17-7-6-16-42(43)50-44(53)37-22-35(21-36(25-37)41-29-49-27-31-10-4-5-15-40(31)41)34-20-33(30-11-8-18-47-26-30)23-38(24-34)46-52-51-45(54-46)32-12-9-19-48-28-32/h1-29H
InChIKeyVQORATMILVTDKS-UHFFFAOYSA-N
XLogP10.75
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.79
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole (CID 58480044) is 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole is c1ccc(-n2c(-c3cc(-c4cc(-c5cccnc5)cc(-c5nnc(-c6cccnc6)o5)c4)cc(-c4cncc5ccccc45)c3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The InChIKey is VQORATMILVTDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N7O/c1-2-13-39(14-3-1)53-43-17-7-6-16-42(43)50-44(53)37-22-35(21-36(25-37)41-29-49-27-31-10-4-5-15-40(31)41)34-20-33(30-11-8-18-47-26-30)23-38(24-34)46-52-51-45(54-46)32-12-9-19-48-28-32/h1-29H.
What are the key properties of 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole has a molecular weight of 695.79 g/mol, XLogP of 10.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 58480044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).