1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one

C23H25F3NOPS — CID 144710660

IUPAC1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one
SMILESCc1c2nc3ccc(C(F)(F)F)cc3sc-2c(CCC(C)CC/C=C/P)c(=O)c1C
InChIInChI=1S/C23H25F3NOPS/c1-13(6-4-5-11-29)7-9-17-21(28)15(3)14(2)20-22(17)30-19-12-16(23(24,25)26)8-10-18(19)27-20/h5,8,10-13H,4,6-7,9,29H2,1-3H3/b11-5+
InChIKeyQSXFWYKWJSRYQW-VZUCSPMQSA-N
MW451.49 g/mol
LogP7.13
Rot. Bonds6

About 1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one

1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one (PubChem CID 144710660) has the molecular formula C23H25F3NOPS and a molecular weight of 451.49 g/mol. Its IUPAC name is 1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one.

Molecular Properties

Compound Name1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one
PubChem CID144710660
Molecular FormulaC23H25F3NOPS
Molecular Weight451.49 g/mol
Exact Mass451.13
IUPAC Name1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one
SMILESCc1c2nc3ccc(C(F)(F)F)cc3sc-2c(CCC(C)CC/C=C/P)c(=O)c1C
InChIInChI=1S/C23H25F3NOPS/c1-13(6-4-5-11-29)7-9-17-21(28)15(3)14(2)20-22(17)30-19-12-16(23(24,25)26)8-10-18(19)27-20/h5,8,10-13H,4,6-7,9,29H2,1-3H3/b11-5+
InChIKeyQSXFWYKWJSRYQW-VZUCSPMQSA-N
XLogP7.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one?
The IUPAC name of 1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one (CID 144710660) is 1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one.
What is the SMILES notation for 1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one?
The canonical SMILES for 1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one is Cc1c2nc3ccc(C(F)(F)F)cc3sc-2c(CCC(C)CC/C=C/P)c(=O)c1C.
What is the InChIKey of 1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one?
The InChIKey is QSXFWYKWJSRYQW-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H25F3NOPS/c1-13(6-4-5-11-29)7-9-17-21(28)15(3)14(2)20-22(17)30-19-12-16(23(24,25)26)8-10-18(19)27-20/h5,8,10-13H,4,6-7,9,29H2,1-3H3/b11-5+.
What are the key properties of 1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one?
1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one has a molecular weight of 451.49 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[(E)-3-methyl-7-phosphanylhept-6-enyl]-7-(trifluoromethyl)phenothiazin-3-one is sourced from PubChem (CID 144710660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).