10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine

C48H34F6N2OS — CID 139553546

IUPAC10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine
SMILESCCc1c(-c2ccc(C(F)(F)F)cc2)c(N2c3ccccc3Oc3ccccc32)c(CC)c(N2c3ccccc3Sc3ccccc32)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C48H34F6N2OS/c1-3-33-43(29-21-25-31(26-22-29)47(49,50)51)45(55-35-13-5-9-17-39(35)57-40-18-10-6-14-36(40)55)34(4-2)46(44(33)30-23-27-32(28-24-30)48(52,53)54)56-37-15-7-11-19-41(37)58-42-20-12-8-16-38(42)56/h5-28H,3-4H2,1-2H3
InChIKeyIFKCPQFMTGGJPB-UHFFFAOYSA-N
MW800.87 g/mol
LogP15.69
Rot. Bonds6

About 10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine

10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine (PubChem CID 139553546) has the molecular formula C48H34F6N2OS and a molecular weight of 800.87 g/mol. Its IUPAC name is 10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine
PubChem CID139553546
Molecular FormulaC48H34F6N2OS
Molecular Weight800.87 g/mol
Exact Mass800.23
IUPAC Name10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine
SMILESCCc1c(-c2ccc(C(F)(F)F)cc2)c(N2c3ccccc3Oc3ccccc32)c(CC)c(N2c3ccccc3Sc3ccccc32)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C48H34F6N2OS/c1-3-33-43(29-21-25-31(26-22-29)47(49,50)51)45(55-35-13-5-9-17-39(35)57-40-18-10-6-14-36(40)55)34(4-2)46(44(33)30-23-27-32(28-24-30)48(52,53)54)56-37-15-7-11-19-41(37)58-42-20-12-8-16-38(42)56/h5-28H,3-4H2,1-2H3
InChIKeyIFKCPQFMTGGJPB-UHFFFAOYSA-N
XLogP15.69
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.87
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine?
The IUPAC name of 10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine (CID 139553546) is 10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine.
What is the SMILES notation for 10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine?
The canonical SMILES for 10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine is CCc1c(-c2ccc(C(F)(F)F)cc2)c(N2c3ccccc3Oc3ccccc32)c(CC)c(N2c3ccccc3Sc3ccccc32)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine?
The InChIKey is IFKCPQFMTGGJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34F6N2OS/c1-3-33-43(29-21-25-31(26-22-29)47(49,50)51)45(55-35-13-5-9-17-39(35)57-40-18-10-6-14-36(40)55)34(4-2)46(44(33)30-23-27-32(28-24-30)48(52,53)54)56-37-15-7-11-19-41(37)58-42-20-12-8-16-38(42)56/h5-28H,3-4H2,1-2H3.
What are the key properties of 10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine?
10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine has a molecular weight of 800.87 g/mol, XLogP of 15.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine is sourced from PubChem (CID 139553546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).