2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole

C45H34N6O — CID 146581745

IUPAC2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc(-c5nc6c7ncccc7nc(-c7ccccc7)c6n5-c5ccccc5)cc4)cc3)o2)cc1
InChIInChI=1S/C45H34N6O/c1-45(2,3)35-26-24-34(25-27-35)44-50-49-43(52-44)33-22-18-30(19-23-33)29-16-20-32(21-17-29)42-48-40-39-37(15-10-28-46-39)47-38(31-11-6-4-7-12-31)41(40)51(42)36-13-8-5-9-14-36/h4-28H,1-3H3
InChIKeyILMUVJPBCMABGF-UHFFFAOYSA-N
MW674.81 g/mol
LogP10.98
Rot. Bonds6

About 2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole (PubChem CID 146581745) has the molecular formula C45H34N6O and a molecular weight of 674.81 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole
PubChem CID146581745
Molecular FormulaC45H34N6O
Molecular Weight674.81 g/mol
Exact Mass674.28
IUPAC Name2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc(-c5nc6c7ncccc7nc(-c7ccccc7)c6n5-c5ccccc5)cc4)cc3)o2)cc1
InChIInChI=1S/C45H34N6O/c1-45(2,3)35-26-24-34(25-27-35)44-50-49-43(52-44)33-22-18-30(19-23-33)29-16-20-32(21-17-29)42-48-40-39-37(15-10-28-46-39)47-38(31-11-6-4-7-12-31)41(40)51(42)36-13-8-5-9-14-36/h4-28H,1-3H3
InChIKeyILMUVJPBCMABGF-UHFFFAOYSA-N
XLogP10.98
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole (CID 146581745) is 2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc(-c5nc6c7ncccc7nc(-c7ccccc7)c6n5-c5ccccc5)cc4)cc3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is ILMUVJPBCMABGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N6O/c1-45(2,3)35-26-24-34(25-27-35)44-50-49-43(52-44)33-22-18-30(19-23-33)29-16-20-32(21-17-29)42-48-40-39-37(15-10-28-46-39)47-38(31-11-6-4-7-12-31)41(40)51(42)36-13-8-5-9-14-36/h4-28H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 674.81 g/mol, XLogP of 10.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[4-[4-(3,4-diphenylimidazo[4,5-c][1,5]naphthyridin-2-yl)phenyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 146581745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).