4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine

C38H41F3N2O2 — CID 134421961

IUPAC4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine
SMILESCCc1ccc2c(c1)Oc1ccc(C(C)C)cc1N2Cc1cc(C(C)C)cc2c1Oc1cc(C(C)C)ccc1N2CC(F)(F)F
InChIInChI=1S/C38H41F3N2O2/c1-8-25-9-12-30-35(15-25)44-34-14-11-26(22(2)3)17-32(34)42(30)20-29-16-28(24(6)7)18-33-37(29)45-36-19-27(23(4)5)10-13-31(36)43(33)21-38(39,40)41/h9-19,22-24H,8,20-21H2,1-7H3
InChIKeyHDYQIHGESRUBIV-UHFFFAOYSA-N
MW614.75 g/mol
LogP11.87
Rot. Bonds7

About 4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine

4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine (PubChem CID 134421961) has the molecular formula C38H41F3N2O2 and a molecular weight of 614.75 g/mol. Its IUPAC name is 4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine.

Molecular Properties

Compound Name4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine
PubChem CID134421961
Molecular FormulaC38H41F3N2O2
Molecular Weight614.75 g/mol
Exact Mass614.31
IUPAC Name4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine
SMILESCCc1ccc2c(c1)Oc1ccc(C(C)C)cc1N2Cc1cc(C(C)C)cc2c1Oc1cc(C(C)C)ccc1N2CC(F)(F)F
InChIInChI=1S/C38H41F3N2O2/c1-8-25-9-12-30-35(15-25)44-34-14-11-26(22(2)3)17-32(34)42(30)20-29-16-28(24(6)7)18-33-37(29)45-36-19-27(23(4)5)10-13-31(36)43(33)21-38(39,40)41/h9-19,22-24H,8,20-21H2,1-7H3
InChIKeyHDYQIHGESRUBIV-UHFFFAOYSA-N
XLogP11.87
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine?
The IUPAC name of 4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine (CID 134421961) is 4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine.
What is the SMILES notation for 4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine?
The canonical SMILES for 4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine is CCc1ccc2c(c1)Oc1ccc(C(C)C)cc1N2Cc1cc(C(C)C)cc2c1Oc1cc(C(C)C)ccc1N2CC(F)(F)F.
What is the InChIKey of 4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine?
The InChIKey is HDYQIHGESRUBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N2O2/c1-8-25-9-12-30-35(15-25)44-34-14-11-26(22(2)3)17-32(34)42(30)20-29-16-28(24(6)7)18-33-37(29)45-36-19-27(23(4)5)10-13-31(36)43(33)21-38(39,40)41/h9-19,22-24H,8,20-21H2,1-7H3.
What are the key properties of 4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine?
4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine has a molecular weight of 614.75 g/mol, XLogP of 11.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-ethyl-2-propan-2-ylphenoxazin-10-yl)methyl]-2,7-di(propan-2-yl)-10-(2,2,2-trifluoroethyl)phenoxazine is sourced from PubChem (CID 134421961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).