10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine

C52H42F6N2S2 — CID 139553126

IUPAC10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine
SMILESCC(C)(C)c1c(-c2cccc(C(F)(F)F)c2)c(N2c3ccccc3Sc3ccccc32)c(C(C)(C)C)c(N2c3ccccc3Sc3ccccc32)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C52H42F6N2S2/c1-49(2,3)45-43(31-17-15-19-33(29-31)51(53,54)55)47(59-35-21-7-11-25-39(35)61-40-26-12-8-22-36(40)59)46(50(4,5)6)48(44(45)32-18-16-20-34(30-32)52(56,57)58)60-37-23-9-13-27-41(37)62-42-28-14-10-24-38(42)60/h7-30H,1-6H3
InChIKeyJVWDZGPWOHBPDJ-UHFFFAOYSA-N
MW873.04 g/mol
LogP17.52
Rot. Bonds4

About 10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine

10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine (PubChem CID 139553126) has the molecular formula C52H42F6N2S2 and a molecular weight of 873.04 g/mol. Its IUPAC name is 10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine
PubChem CID139553126
Molecular FormulaC52H42F6N2S2
Molecular Weight873.04 g/mol
Exact Mass872.27
IUPAC Name10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine
SMILESCC(C)(C)c1c(-c2cccc(C(F)(F)F)c2)c(N2c3ccccc3Sc3ccccc32)c(C(C)(C)C)c(N2c3ccccc3Sc3ccccc32)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C52H42F6N2S2/c1-49(2,3)45-43(31-17-15-19-33(29-31)51(53,54)55)47(59-35-21-7-11-25-39(35)61-40-26-12-8-22-36(40)59)46(50(4,5)6)48(44(45)32-18-16-20-34(30-32)52(56,57)58)60-37-23-9-13-27-41(37)62-42-28-14-10-24-38(42)60/h7-30H,1-6H3
InChIKeyJVWDZGPWOHBPDJ-UHFFFAOYSA-N
XLogP17.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.04
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine?
The IUPAC name of 10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine (CID 139553126) is 10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine.
What is the SMILES notation for 10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine?
The canonical SMILES for 10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine is CC(C)(C)c1c(-c2cccc(C(F)(F)F)c2)c(N2c3ccccc3Sc3ccccc32)c(C(C)(C)C)c(N2c3ccccc3Sc3ccccc32)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine?
The InChIKey is JVWDZGPWOHBPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42F6N2S2/c1-49(2,3)45-43(31-17-15-19-33(29-31)51(53,54)55)47(59-35-21-7-11-25-39(35)61-40-26-12-8-22-36(40)59)46(50(4,5)6)48(44(45)32-18-16-20-34(30-32)52(56,57)58)60-37-23-9-13-27-41(37)62-42-28-14-10-24-38(42)60/h7-30H,1-6H3.
What are the key properties of 10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine?
10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine has a molecular weight of 873.04 g/mol, XLogP of 17.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine is sourced from PubChem (CID 139553126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).