benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate

C60H41N7O3 — CID 145125494

IUPACbenzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccccc1-c1ccc(N(c2ccc(-c3ccccc3-c3nnc(-c4ccccc4)o3)cc2)c2ccc(-c3ccccc3-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C60H41N7O3/c61-55(43-16-4-1-5-17-43)68-56(62)52-25-13-10-22-49(52)40-28-34-46(35-29-40)67(47-36-30-41(31-37-47)50-23-11-14-26-53(50)59-65-63-57(69-59)44-18-6-2-7-19-44)48-38-32-42(33-39-48)51-24-12-15-27-54(51)60-66-64-58(70-60)45-20-8-3-9-21-45/h1-39,61-62H/b61-55+,62-56-
InChIKeyHVHPHXXAGHFSGC-VBIPABNFSA-N
MW908.03 g/mol
LogP14.96
Rot. Bonds12

About benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate

benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate (PubChem CID 145125494) has the molecular formula C60H41N7O3 and a molecular weight of 908.03 g/mol. Its IUPAC name is benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate.

Molecular Properties

Compound Namebenzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate
PubChem CID145125494
Molecular FormulaC60H41N7O3
Molecular Weight908.03 g/mol
Exact Mass907.33
IUPAC Namebenzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccccc1-c1ccc(N(c2ccc(-c3ccccc3-c3nnc(-c4ccccc4)o3)cc2)c2ccc(-c3ccccc3-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C60H41N7O3/c61-55(43-16-4-1-5-17-43)68-56(62)52-25-13-10-22-49(52)40-28-34-46(35-29-40)67(47-36-30-41(31-37-47)50-23-11-14-26-53(50)59-65-63-57(69-59)44-18-6-2-7-19-44)48-38-32-42(33-39-48)51-24-12-15-27-54(51)60-66-64-58(70-60)45-20-8-3-9-21-45/h1-39,61-62H/b61-55+,62-56-
InChIKeyHVHPHXXAGHFSGC-VBIPABNFSA-N
XLogP14.96
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.03
LogP ≤ 514.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate?
The IUPAC name of benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate (CID 145125494) is benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate.
What is the SMILES notation for benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate?
The canonical SMILES for benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccccc1-c1ccc(N(c2ccc(-c3ccccc3-c3nnc(-c4ccccc4)o3)cc2)c2ccc(-c3ccccc3-c3nnc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate?
The InChIKey is HVHPHXXAGHFSGC-VBIPABNFSA-N. The full InChI is InChI=1S/C60H41N7O3/c61-55(43-16-4-1-5-17-43)68-56(62)52-25-13-10-22-49(52)40-28-34-46(35-29-40)67(47-36-30-41(31-37-47)50-23-11-14-26-53(50)59-65-63-57(69-59)44-18-6-2-7-19-44)48-38-32-42(33-39-48)51-24-12-15-27-54(51)60-66-64-58(70-60)45-20-8-3-9-21-45/h1-39,61-62H/b61-55+,62-56-.
What are the key properties of benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate?
benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate has a molecular weight of 908.03 g/mol, XLogP of 14.96, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidoyl 2-[4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]anilino]phenyl]benzenecarboximidate is sourced from PubChem (CID 145125494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).