10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine

C50H39F3N2S2 — CID 153019911

IUPAC10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine
SMILESCc1ccccc1-c1c(N2c3ccccc3Sc3ccccc32)cc(N2c3ccccc3Sc3ccccc32)c(-c2ccccc2C(F)(F)F)c1C1CCCCC1
InChIInChI=1S/C50H39F3N2S2/c1-32-17-5-6-20-34(32)48-41(54-37-23-9-13-27-43(37)56-44-28-14-10-24-38(44)54)31-42(55-39-25-11-15-29-45(39)57-46-30-16-12-26-40(46)55)49(47(48)33-18-3-2-4-19-33)35-21-7-8-22-36(35)50(51,52)53/h5-17,20-31,33H,2-4,18-19H2,1H3
InChIKeyVBSLKJLAMWJHCA-UHFFFAOYSA-N
MW789.00 g/mol
LogP16.26
Rot. Bonds5

About 10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine

10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine (PubChem CID 153019911) has the molecular formula C50H39F3N2S2 and a molecular weight of 789.00 g/mol. Its IUPAC name is 10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine
PubChem CID153019911
Molecular FormulaC50H39F3N2S2
Molecular Weight789.00 g/mol
Exact Mass788.25
IUPAC Name10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine
SMILESCc1ccccc1-c1c(N2c3ccccc3Sc3ccccc32)cc(N2c3ccccc3Sc3ccccc32)c(-c2ccccc2C(F)(F)F)c1C1CCCCC1
InChIInChI=1S/C50H39F3N2S2/c1-32-17-5-6-20-34(32)48-41(54-37-23-9-13-27-43(37)56-44-28-14-10-24-38(44)54)31-42(55-39-25-11-15-29-45(39)57-46-30-16-12-26-40(46)55)49(47(48)33-18-3-2-4-19-33)35-21-7-8-22-36(35)50(51,52)53/h5-17,20-31,33H,2-4,18-19H2,1H3
InChIKeyVBSLKJLAMWJHCA-UHFFFAOYSA-N
XLogP16.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.00
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine?
The IUPAC name of 10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine (CID 153019911) is 10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine.
What is the SMILES notation for 10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine?
The canonical SMILES for 10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine is Cc1ccccc1-c1c(N2c3ccccc3Sc3ccccc32)cc(N2c3ccccc3Sc3ccccc32)c(-c2ccccc2C(F)(F)F)c1C1CCCCC1.
What is the InChIKey of 10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine?
The InChIKey is VBSLKJLAMWJHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39F3N2S2/c1-32-17-5-6-20-34(32)48-41(54-37-23-9-13-27-43(37)56-44-28-14-10-24-38(44)54)31-42(55-39-25-11-15-29-45(39)57-46-30-16-12-26-40(46)55)49(47(48)33-18-3-2-4-19-33)35-21-7-8-22-36(35)50(51,52)53/h5-17,20-31,33H,2-4,18-19H2,1H3.
What are the key properties of 10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine?
10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine has a molecular weight of 789.00 g/mol, XLogP of 16.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine is sourced from PubChem (CID 153019911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).