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

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

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Related Compounds

10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine
CID 139553085
10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine
CID 139553088
10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine
CID 167061733
10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine
CID 139553126
10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine
CID 24814670
10-(1,3,4,5,6,8-hexafluoro-7-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 177493168
2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
CID 139550200
10-[4,6-bis(2-fluorophenyl)-2-methyl-3-phenoxazin-10-ylphenyl]phenoxazine
CID 139553095
3-tert-butyl-10-phenylphenothiazine
CID 134252291
10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine
CID 139553554
17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one
CID 164809042
4-tert-butyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol
CID 122219314

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).