2-pyren-1-ylbenzo[e][1,3]benzoxazole

C27H15NO — CID 71545071

IUPAC2-pyren-1-ylbenzo[e][1,3]benzoxazole
SMILESc1ccc2c(c1)ccc1oc(-c3ccc4ccc5cccc6ccc3c4c56)nc12
InChIInChI=1S/C27H15NO/c1-2-7-20-16(4-1)12-15-23-26(20)28-27(29-23)22-14-11-19-9-8-17-5-3-6-18-10-13-21(22)25(19)24(17)18/h1-15H
InChIKeyLCCJIUXPIZMADG-UHFFFAOYSA-N
MW369.42 g/mol
LogP7.55
Rot. Bonds1

About 2-pyren-1-ylbenzo[e][1,3]benzoxazole

2-pyren-1-ylbenzo[e][1,3]benzoxazole (PubChem CID 71545071) has the molecular formula C27H15NO and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-pyren-1-ylbenzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name2-pyren-1-ylbenzo[e][1,3]benzoxazole
PubChem CID71545071
Molecular FormulaC27H15NO
Molecular Weight369.42 g/mol
Exact Mass369.12
IUPAC Name2-pyren-1-ylbenzo[e][1,3]benzoxazole
SMILESc1ccc2c(c1)ccc1oc(-c3ccc4ccc5cccc6ccc3c4c56)nc12
InChIInChI=1S/C27H15NO/c1-2-7-20-16(4-1)12-15-23-26(20)28-27(29-23)22-14-11-19-9-8-17-5-3-6-18-10-13-21(22)25(19)24(17)18/h1-15H
InChIKeyLCCJIUXPIZMADG-UHFFFAOYSA-N
XLogP7.55
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium
CID 139246627
2-pyren-1-yl-1-benzofuran
CID 59390386
2-(3-methylphenyl)benzo[e][1,3]benzoxazole
CID 95911000
1,8-di(pyren-1-yl)pyrene
CID 58915622
N-(9-benzo[e][1,3]benzoxazol-2-yldibenzofuran-3-yl)-N-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-9-amine
CID 177081271
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
5-hydroxy-2-naphthalen-1-yl-1,3-benzoxazole-4-carbaldehyde
CID 155511013
7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
CID 170939904
2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
CID 134167553
2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole
CID 175634762
9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 177081908
9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 177081450

Frequently Asked Questions

What is the IUPAC name of 2-pyren-1-ylbenzo[e][1,3]benzoxazole?
The IUPAC name of 2-pyren-1-ylbenzo[e][1,3]benzoxazole (CID 71545071) is 2-pyren-1-ylbenzo[e][1,3]benzoxazole.
What is the SMILES notation for 2-pyren-1-ylbenzo[e][1,3]benzoxazole?
The canonical SMILES for 2-pyren-1-ylbenzo[e][1,3]benzoxazole is c1ccc2c(c1)ccc1oc(-c3ccc4ccc5cccc6ccc3c4c56)nc12.
What is the InChIKey of 2-pyren-1-ylbenzo[e][1,3]benzoxazole?
The InChIKey is LCCJIUXPIZMADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NO/c1-2-7-20-16(4-1)12-15-23-26(20)28-27(29-23)22-14-11-19-9-8-17-5-3-6-18-10-13-21(22)25(19)24(17)18/h1-15H.
What are the key properties of 2-pyren-1-ylbenzo[e][1,3]benzoxazole?
2-pyren-1-ylbenzo[e][1,3]benzoxazole has a molecular weight of 369.42 g/mol, XLogP of 7.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-1-ylbenzo[e][1,3]benzoxazole is sourced from PubChem (CID 71545071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).