10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine

C46H34F2N2S2 — CID 139553087

IUPAC10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine
SMILESCC(C)(C)c1c(N2c3ccccc3Sc3ccccc32)c(-c2ccccc2F)cc(-c2ccccc2F)c1N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C46H34F2N2S2/c1-46(2,3)43-44(49-35-20-8-12-24-39(35)51-40-25-13-9-21-36(40)49)31(29-16-4-6-18-33(29)47)28-32(30-17-5-7-19-34(30)48)45(43)50-37-22-10-14-26-41(37)52-42-27-15-11-23-38(42)50/h4-28H,1-3H3
InChIKeyYJAWZQXNENXMHA-UHFFFAOYSA-N
MW716.92 g/mol
LogP14.47
Rot. Bonds4

About 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine

10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine (PubChem CID 139553087) has the molecular formula C46H34F2N2S2 and a molecular weight of 716.92 g/mol. Its IUPAC name is 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine.

Molecular Properties

Compound Name10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine
PubChem CID139553087
Molecular FormulaC46H34F2N2S2
Molecular Weight716.92 g/mol
Exact Mass716.21
IUPAC Name10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine
SMILESCC(C)(C)c1c(N2c3ccccc3Sc3ccccc32)c(-c2ccccc2F)cc(-c2ccccc2F)c1N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C46H34F2N2S2/c1-46(2,3)43-44(49-35-20-8-12-24-39(35)51-40-25-13-9-21-36(40)49)31(29-16-4-6-18-33(29)47)28-32(30-17-5-7-19-34(30)48)45(43)50-37-22-10-14-26-41(37)52-42-27-15-11-23-38(42)50/h4-28H,1-3H3
InChIKeyYJAWZQXNENXMHA-UHFFFAOYSA-N
XLogP14.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine?
The IUPAC name of 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine (CID 139553087) is 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine.
What is the SMILES notation for 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine?
The canonical SMILES for 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine is CC(C)(C)c1c(N2c3ccccc3Sc3ccccc32)c(-c2ccccc2F)cc(-c2ccccc2F)c1N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine?
The InChIKey is YJAWZQXNENXMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34F2N2S2/c1-46(2,3)43-44(49-35-20-8-12-24-39(35)51-40-25-13-9-21-36(40)49)31(29-16-4-6-18-33(29)47)28-32(30-17-5-7-19-34(30)48)45(43)50-37-22-10-14-26-41(37)52-42-27-15-11-23-38(42)50/h4-28H,1-3H3.
What are the key properties of 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine?
10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine has a molecular weight of 716.92 g/mol, XLogP of 14.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine is sourced from PubChem (CID 139553087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).