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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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).