10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine

C37H27F3N2O2S — CID 176668999

IUPAC10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine
SMILESCOc1cc(OC)cc(-c2cc(-c3ccc(C(F)(F)F)cc3)nc3c(N4c5ccccc5Sc5ccccc54)ccc(C)c23)c1
InChIInChI=1S/C37H27F3N2O2S/c1-22-12-17-32(42-30-8-4-6-10-33(30)45-34-11-7-5-9-31(34)42)36-35(22)28(24-18-26(43-2)20-27(19-24)44-3)21-29(41-36)23-13-15-25(16-14-23)37(38,39)40/h4-21H,1-3H3
InChIKeyBNBHZZFJPQZSMT-UHFFFAOYSA-N
MW620.70 g/mol
LogP10.85
Rot. Bonds5

About 10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine

10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine (PubChem CID 176668999) has the molecular formula C37H27F3N2O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is 10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine.

Molecular Properties

Compound Name10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine
PubChem CID176668999
Molecular FormulaC37H27F3N2O2S
Molecular Weight620.70 g/mol
Exact Mass620.17
IUPAC Name10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine
SMILESCOc1cc(OC)cc(-c2cc(-c3ccc(C(F)(F)F)cc3)nc3c(N4c5ccccc5Sc5ccccc54)ccc(C)c23)c1
InChIInChI=1S/C37H27F3N2O2S/c1-22-12-17-32(42-30-8-4-6-10-33(30)45-34-11-7-5-9-31(34)42)36-35(22)28(24-18-26(43-2)20-27(19-24)44-3)21-29(41-36)23-13-15-25(16-14-23)37(38,39)40/h4-21H,1-3H3
InChIKeyBNBHZZFJPQZSMT-UHFFFAOYSA-N
XLogP10.85
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine?
The IUPAC name of 10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine (CID 176668999) is 10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine.
What is the SMILES notation for 10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine?
The canonical SMILES for 10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine is COc1cc(OC)cc(-c2cc(-c3ccc(C(F)(F)F)cc3)nc3c(N4c5ccccc5Sc5ccccc54)ccc(C)c23)c1.
What is the InChIKey of 10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine?
The InChIKey is BNBHZZFJPQZSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F3N2O2S/c1-22-12-17-32(42-30-8-4-6-10-33(30)45-34-11-7-5-9-31(34)42)36-35(22)28(24-18-26(43-2)20-27(19-24)44-3)21-29(41-36)23-13-15-25(16-14-23)37(38,39)40/h4-21H,1-3H3.
What are the key properties of 10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine?
10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine has a molecular weight of 620.70 g/mol, XLogP of 10.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(3,5-dimethoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine is sourced from PubChem (CID 176668999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).