4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

C44H40N4O3 — CID 58903606

IUPAC4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCC(C)Oc1cc(OC(C)C)cc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)o2)c1
InChIInChI=1S/C44H40N4O3/c1-31(2)49-41-28-34(29-42(30-41)50-32(3)4)44-46-45-43(51-44)33-20-22-38(23-21-33)48(37-18-12-7-13-19-37)40-26-24-39(25-27-40)47(35-14-8-5-9-15-35)36-16-10-6-11-17-36/h5-32H,1-4H3
InChIKeyWPIFHXVICXBTRS-UHFFFAOYSA-N
MW672.83 g/mol
LogP11.92
Rot. Bonds12

About 4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (PubChem CID 58903606) has the molecular formula C44H40N4O3 and a molecular weight of 672.83 g/mol. Its IUPAC name is 4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
PubChem CID58903606
Molecular FormulaC44H40N4O3
Molecular Weight672.83 g/mol
Exact Mass672.31
IUPAC Name4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCC(C)Oc1cc(OC(C)C)cc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)o2)c1
InChIInChI=1S/C44H40N4O3/c1-31(2)49-41-28-34(29-42(30-41)50-32(3)4)44-46-45-43(51-44)33-20-22-38(23-21-33)48(37-18-12-7-13-19-37)40-26-24-39(25-27-40)47(35-14-8-5-9-15-35)36-16-10-6-11-17-36/h5-32H,1-4H3
InChIKeyWPIFHXVICXBTRS-UHFFFAOYSA-N
XLogP11.92
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (CID 58903606) is 4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is CC(C)Oc1cc(OC(C)C)cc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)o2)c1.
What is the InChIKey of 4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The InChIKey is WPIFHXVICXBTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N4O3/c1-31(2)49-41-28-34(29-42(30-41)50-32(3)4)44-46-45-43(51-44)33-20-22-38(23-21-33)48(37-18-12-7-13-19-37)40-26-24-39(25-27-40)47(35-14-8-5-9-15-35)36-16-10-6-11-17-36/h5-32H,1-4H3.
What are the key properties of 4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine has a molecular weight of 672.83 g/mol, XLogP of 11.92, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[5-[3,5-di(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is sourced from PubChem (CID 58903606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).