2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate

C41H27ClN2O7 — CID 13402271

IUPAC2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccc(-c4cnc(-c5ccccc5)o4)cc3)[o+]c(-c3ccc(-c4cnc(-c5ccccc5)o4)cc3)c2)cc1
InChIInChI=1S/C41H27N2O3.ClHO4/c1-4-10-28(11-5-1)35-24-36(29-16-20-31(21-17-29)38-26-42-40(45-38)33-12-6-2-7-13-33)44-37(25-35)30-18-22-32(23-19-30)39-27-43-41(46-39)34-14-8-3-9-15-34;2-1(3,4)5/h1-27H;(H,2,3,4,5)/q+1;/p-1
InChIKeyKSFWGUOFFTZKTJ-UHFFFAOYSA-M
MW695.13 g/mol
LogP6.45
Rot. Bonds7

About 2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate

2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate (PubChem CID 13402271) has the molecular formula C41H27ClN2O7 and a molecular weight of 695.13 g/mol. Its IUPAC name is 2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate.

Molecular Properties

Compound Name2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate
PubChem CID13402271
Molecular FormulaC41H27ClN2O7
Molecular Weight695.13 g/mol
Exact Mass694.15
IUPAC Name2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccc(-c4cnc(-c5ccccc5)o4)cc3)[o+]c(-c3ccc(-c4cnc(-c5ccccc5)o4)cc3)c2)cc1
InChIInChI=1S/C41H27N2O3.ClHO4/c1-4-10-28(11-5-1)35-24-36(29-16-20-31(21-17-29)38-26-42-40(45-38)33-12-6-2-7-13-33)44-37(25-35)30-18-22-32(23-19-30)39-27-43-41(46-39)34-14-8-3-9-15-34;2-1(3,4)5/h1-27H;(H,2,3,4,5)/q+1;/p-1
InChIKeyKSFWGUOFFTZKTJ-UHFFFAOYSA-M
XLogP6.45
TPSA155.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.13
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate?
The IUPAC name of 2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate (CID 13402271) is 2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate.
What is the SMILES notation for 2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate?
The canonical SMILES for 2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccc(-c4cnc(-c5ccccc5)o4)cc3)[o+]c(-c3ccc(-c4cnc(-c5ccccc5)o4)cc3)c2)cc1.
What is the InChIKey of 2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate?
The InChIKey is KSFWGUOFFTZKTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H27N2O3.ClHO4/c1-4-10-28(11-5-1)35-24-36(29-16-20-31(21-17-29)38-26-42-40(45-38)33-12-6-2-7-13-33)44-37(25-35)30-18-22-32(23-19-30)39-27-43-41(46-39)34-14-8-3-9-15-34;2-1(3,4)5/h1-27H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate?
2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate has a molecular weight of 695.13 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-[4-phenyl-6-[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]pyrylium-2-yl]phenyl]-1,3-oxazole perchlorate is sourced from PubChem (CID 13402271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).