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

C27H27NOS — CID 3468629

IUPAC4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole
SMILESCC1(C)COC(c2cc3ccc2CCc2ccc(cc2Sc2ccccc2)CC3)=N1
InChIInChI=1S/C27H27NOS/c1-27(2)18-29-26(28-27)24-16-19-8-9-20-11-13-22(15-14-21(24)12-10-19)25(17-20)30-23-6-4-3-5-7-23/h3-7,10-13,16-17H,8-9,14-15,18H2,1-2H3
InChIKeyUHADJEVMUVDTJG-UHFFFAOYSA-N
MW413.59 g/mol
LogP6.28
Rot. Bonds3

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

4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole (PubChem CID 3468629) has the molecular formula C27H27NOS and a molecular weight of 413.59 g/mol. Its IUPAC name is 4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole
PubChem CID3468629
Molecular FormulaC27H27NOS
Molecular Weight413.59 g/mol
Exact Mass413.18
IUPAC Name4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole
SMILESCC1(C)COC(c2cc3ccc2CCc2ccc(cc2Sc2ccccc2)CC3)=N1
InChIInChI=1S/C27H27NOS/c1-27(2)18-29-26(28-27)24-16-19-8-9-20-11-13-22(15-14-21(24)12-10-19)25(17-20)30-23-6-4-3-5-7-23/h3-7,10-13,16-17H,8-9,14-15,18H2,1-2H3
InChIKeyUHADJEVMUVDTJG-UHFFFAOYSA-N
XLogP6.28
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole (CID 3468629) is 4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole is CC1(C)COC(c2cc3ccc2CCc2ccc(cc2Sc2ccccc2)CC3)=N1.
What is the InChIKey of 4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole?
The InChIKey is UHADJEVMUVDTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NOS/c1-27(2)18-29-26(28-27)24-16-19-8-9-20-11-13-22(15-14-21(24)12-10-19)25(17-20)30-23-6-4-3-5-7-23/h3-7,10-13,16-17H,8-9,14-15,18H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole?
4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole has a molecular weight of 413.59 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(12-phenylsulfanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-5H-1,3-oxazole is sourced from PubChem (CID 3468629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).