2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole

C21H22BrNO — CID 1045412

IUPAC2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cc3ccc2CCc2ccc(cc2Br)CC3)=N1
InChIInChI=1S/C21H22BrNO/c1-21(2)13-24-20(23-21)18-11-14-3-4-15-6-8-17(19(22)12-15)10-9-16(18)7-5-14/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyZDZJVJSKZYICMA-UHFFFAOYSA-N
MW384.32 g/mol
LogP4.89
Rot. Bonds1

About 2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole

2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 1045412) has the molecular formula C21H22BrNO and a molecular weight of 384.32 g/mol. Its IUPAC name is 2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID1045412
Molecular FormulaC21H22BrNO
Molecular Weight384.32 g/mol
Exact Mass383.09
IUPAC Name2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cc3ccc2CCc2ccc(cc2Br)CC3)=N1
InChIInChI=1S/C21H22BrNO/c1-21(2)13-24-20(23-21)18-11-14-3-4-15-6-8-17(19(22)12-15)10-9-16(18)7-5-14/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyZDZJVJSKZYICMA-UHFFFAOYSA-N
XLogP4.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole (CID 1045412) is 2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2cc3ccc2CCc2ccc(cc2Br)CC3)=N1.
What is the InChIKey of 2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is ZDZJVJSKZYICMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO/c1-21(2)13-24-20(23-21)18-11-14-3-4-15-6-8-17(19(22)12-15)10-9-16(18)7-5-14/h5-8,11-12H,3-4,9-10,13H2,1-2H3.
What are the key properties of 2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole?
2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 384.32 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 1045412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).