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

C47H32F6N2S2 — CID 139553554

IUPAC10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine
SMILESCC(C)c1c(N2c3ccccc3Sc3ccccc32)c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C47H32F6N2S2/c1-28(2)43-44(54-35-11-3-7-15-39(35)56-40-16-8-4-12-36(40)54)33(29-19-23-31(24-20-29)46(48,49)50)27-34(30-21-25-32(26-22-30)47(51,52)53)45(43)55-37-13-5-9-17-41(37)57-42-18-10-6-14-38(42)55/h3-28H,1-2H3
InChIKeyVUYOSEZJVWDGEA-UHFFFAOYSA-N
MW802.91 g/mol
LogP16.05
Rot. Bonds5

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

10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine (PubChem CID 139553554) has the molecular formula C47H32F6N2S2 and a molecular weight of 802.91 g/mol. Its IUPAC name is 10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine
PubChem CID139553554
Molecular FormulaC47H32F6N2S2
Molecular Weight802.91 g/mol
Exact Mass802.19
IUPAC Name10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine
SMILESCC(C)c1c(N2c3ccccc3Sc3ccccc32)c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C47H32F6N2S2/c1-28(2)43-44(54-35-11-3-7-15-39(35)56-40-16-8-4-12-36(40)54)33(29-19-23-31(24-20-29)46(48,49)50)27-34(30-21-25-32(26-22-30)47(51,52)53)45(43)55-37-13-5-9-17-41(37)57-42-18-10-6-14-38(42)55/h3-28H,1-2H3
InChIKeyVUYOSEZJVWDGEA-UHFFFAOYSA-N
XLogP16.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.91
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 139553565
10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine
CID 139553088
10-[5-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine
CID 176668748
10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine
CID 139553546
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
4-tert-butyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol
CID 122219314
10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine
CID 139553087
3-tert-butyl-10-phenylphenothiazine
CID 134252291
2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione
CID 121248016
N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine
CID 21390491

Frequently Asked Questions

What is the IUPAC name of 10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine?
The IUPAC name of 10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine (CID 139553554) is 10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine.
What is the SMILES notation for 10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine?
The canonical SMILES for 10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine is CC(C)c1c(N2c3ccccc3Sc3ccccc32)c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine?
The InChIKey is VUYOSEZJVWDGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32F6N2S2/c1-28(2)43-44(54-35-11-3-7-15-39(35)56-40-16-8-4-12-36(40)54)33(29-19-23-31(24-20-29)46(48,49)50)27-34(30-21-25-32(26-22-30)47(51,52)53)45(43)55-37-13-5-9-17-41(37)57-42-18-10-6-14-38(42)55/h3-28H,1-2H3.
What are the key properties of 10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine?
10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine has a molecular weight of 802.91 g/mol, XLogP of 16.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine is sourced from PubChem (CID 139553554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).