2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole

C51H38N6O3 — CID 163856359

IUPAC2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole
SMILESCC1=CCC(c2nnc(-c3ccc(-c4cc(-c5ccc(-c6nnc(-c7ccc(C)cc7)o6)cc5)cc(-c5ccc(-c6nnc(-c7ccc(C)cc7)o6)cc5)c4)cc3)o2)C=C1
InChIInChI=1S/C51H38N6O3/c1-31-4-10-37(11-5-31)46-52-55-49(58-46)40-22-16-34(17-23-40)43-28-44(35-18-24-41(25-19-35)50-56-53-47(59-50)38-12-6-32(2)7-13-38)30-45(29-43)36-20-26-42(27-21-36)51-57-54-48(60-51)39-14-8-33(3)9-15-39/h4-14,16-30,39H,15H2,1-3H3
InChIKeyOYQHMKMHEAQQHU-UHFFFAOYSA-N
MW782.90 g/mol
LogP12.78
Rot. Bonds9

About 2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole

2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole (PubChem CID 163856359) has the molecular formula C51H38N6O3 and a molecular weight of 782.90 g/mol. Its IUPAC name is 2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole
PubChem CID163856359
Molecular FormulaC51H38N6O3
Molecular Weight782.90 g/mol
Exact Mass782.30
IUPAC Name2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole
SMILESCC1=CCC(c2nnc(-c3ccc(-c4cc(-c5ccc(-c6nnc(-c7ccc(C)cc7)o6)cc5)cc(-c5ccc(-c6nnc(-c7ccc(C)cc7)o6)cc5)c4)cc3)o2)C=C1
InChIInChI=1S/C51H38N6O3/c1-31-4-10-37(11-5-31)46-52-55-49(58-46)40-22-16-34(17-23-40)43-28-44(35-18-24-41(25-19-35)50-56-53-47(59-50)38-12-6-32(2)7-13-38)30-45(29-43)36-20-26-42(27-21-36)51-57-54-48(60-51)39-14-8-33(3)9-15-39/h4-14,16-30,39H,15H2,1-3H3
InChIKeyOYQHMKMHEAQQHU-UHFFFAOYSA-N
XLogP12.78
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.90
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole (CID 163856359) is 2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole is CC1=CCC(c2nnc(-c3ccc(-c4cc(-c5ccc(-c6nnc(-c7ccc(C)cc7)o6)cc5)cc(-c5ccc(-c6nnc(-c7ccc(C)cc7)o6)cc5)c4)cc3)o2)C=C1.
What is the InChIKey of 2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole?
The InChIKey is OYQHMKMHEAQQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N6O3/c1-31-4-10-37(11-5-31)46-52-55-49(58-46)40-22-16-34(17-23-40)43-28-44(35-18-24-41(25-19-35)50-56-53-47(59-50)38-12-6-32(2)7-13-38)30-45(29-43)36-20-26-42(27-21-36)51-57-54-48(60-51)39-14-8-33(3)9-15-39/h4-14,16-30,39H,15H2,1-3H3.
What are the key properties of 2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole?
2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole has a molecular weight of 782.90 g/mol, XLogP of 12.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 163856359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).