2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole

C49H27F3N2O2 — CID 118399965

IUPAC2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole
SMILESCC(c1ccc2oc(-c3cc4ccc5cccc6ccc(c3)c4c56)nc2c1)(c1ccc2oc(-c3cc4ccc5cccc6ccc(c3)c4c56)nc2c1)C(F)(F)F
InChIInChI=1S/C49H27F3N2O2/c1-48(49(50,51)52,36-16-18-40-38(24-36)53-46(55-40)34-20-30-12-8-26-4-2-5-27-9-13-31(21-34)44(30)42(26)27)37-17-19-41-39(25-37)54-47(56-41)35-22-32-14-10-28-6-3-7-29-11-15-33(23-35)45(32)43(28)29/h2-25H,1H3
InChIKeyWONPJUXQNUVTJH-UHFFFAOYSA-N
MW732.76 g/mol
LogP13.97
Rot. Bonds4

About 2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole

2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole (PubChem CID 118399965) has the molecular formula C49H27F3N2O2 and a molecular weight of 732.76 g/mol. Its IUPAC name is 2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole
PubChem CID118399965
Molecular FormulaC49H27F3N2O2
Molecular Weight732.76 g/mol
Exact Mass732.20
IUPAC Name2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole
SMILESCC(c1ccc2oc(-c3cc4ccc5cccc6ccc(c3)c4c56)nc2c1)(c1ccc2oc(-c3cc4ccc5cccc6ccc(c3)c4c56)nc2c1)C(F)(F)F
InChIInChI=1S/C49H27F3N2O2/c1-48(49(50,51)52,36-16-18-40-38(24-36)53-46(55-40)34-20-30-12-8-26-4-2-5-27-9-13-31(21-34)44(30)42(26)27)37-17-19-41-39(25-37)54-47(56-41)35-22-32-14-10-28-6-3-7-29-11-15-33(23-35)45(32)43(28)29/h2-25H,1H3
InChIKeyWONPJUXQNUVTJH-UHFFFAOYSA-N
XLogP13.97
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.76
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole (CID 118399965) is 2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole is CC(c1ccc2oc(-c3cc4ccc5cccc6ccc(c3)c4c56)nc2c1)(c1ccc2oc(-c3cc4ccc5cccc6ccc(c3)c4c56)nc2c1)C(F)(F)F.
What is the InChIKey of 2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole?
The InChIKey is WONPJUXQNUVTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27F3N2O2/c1-48(49(50,51)52,36-16-18-40-38(24-36)53-46(55-40)34-20-30-12-8-26-4-2-5-27-9-13-31(21-34)44(30)42(26)27)37-17-19-41-39(25-37)54-47(56-41)35-22-32-14-10-28-6-3-7-29-11-15-33(23-35)45(32)43(28)29/h2-25H,1H3.
What are the key properties of 2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole?
2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole has a molecular weight of 732.76 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-2-yl-5-[1,1,1-trifluoro-2-(2-pyren-2-yl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 118399965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).