10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine

C64H54F6N2S2 — CID 23624928

IUPAC10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(/C=C/c3cc(C#Cc4cccc(C(F)(F)F)c4)c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3C#Cc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C64H54F6N2S2/c1-3-5-7-13-37-71-55-21-9-11-23-59(55)73-61-41-47(29-35-57(61)71)27-33-51-43-50(32-26-46-18-16-20-54(40-46)64(68,69)70)52(44-49(51)31-25-45-17-15-19-53(39-45)63(65,66)67)34-28-48-30-36-58-62(42-48)74-60-24-12-10-22-56(60)72(58)38-14-8-6-4-2/h9-12,15-24,27-30,33-36,39-44H,3-8,13-14,37-38H2,1-2H3/b33-27+,34-28+
InChIKeyGOSJHDMZLMDTQR-SWMYPXFDSA-N
MW1029.27 g/mol
LogP19.23
Rot. Bonds14

About 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine

10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine (PubChem CID 23624928) has the molecular formula C64H54F6N2S2 and a molecular weight of 1029.27 g/mol. Its IUPAC name is 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine.

Molecular Properties

Compound Name10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine
PubChem CID23624928
Molecular FormulaC64H54F6N2S2
Molecular Weight1029.27 g/mol
Exact Mass1028.36
IUPAC Name10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(/C=C/c3cc(C#Cc4cccc(C(F)(F)F)c4)c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3C#Cc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C64H54F6N2S2/c1-3-5-7-13-37-71-55-21-9-11-23-59(55)73-61-41-47(29-35-57(61)71)27-33-51-43-50(32-26-46-18-16-20-54(40-46)64(68,69)70)52(44-49(51)31-25-45-17-15-19-53(39-45)63(65,66)67)34-28-48-30-36-58-62(42-48)74-60-24-12-10-22-56(60)72(58)38-14-8-6-4-2/h9-12,15-24,27-30,33-36,39-44H,3-8,13-14,37-38H2,1-2H3/b33-27+,34-28+
InChIKeyGOSJHDMZLMDTQR-SWMYPXFDSA-N
XLogP19.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.27
LogP ≤ 519.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine
CID 23624772
3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine
CID 101433106
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 102337094
3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
CID 101498833
2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
CID 69121329
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one
CID 122383323
10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine
CID 102590042
pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate
CID 150049651
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
10-butylphenothiazine;propane
CID 177020956

Frequently Asked Questions

What is the IUPAC name of 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine?
The IUPAC name of 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine (CID 23624928) is 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine.
What is the SMILES notation for 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine?
The canonical SMILES for 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine is CCCCCCN1c2ccccc2Sc2cc(/C=C/c3cc(C#Cc4cccc(C(F)(F)F)c4)c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3C#Cc3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine?
The InChIKey is GOSJHDMZLMDTQR-SWMYPXFDSA-N. The full InChI is InChI=1S/C64H54F6N2S2/c1-3-5-7-13-37-71-55-21-9-11-23-59(55)73-61-41-47(29-35-57(61)71)27-33-51-43-50(32-26-46-18-16-20-54(40-46)64(68,69)70)52(44-49(51)31-25-45-17-15-19-53(39-45)63(65,66)67)34-28-48-30-36-58-62(42-48)74-60-24-12-10-22-56(60)72(58)38-14-8-6-4-2/h9-12,15-24,27-30,33-36,39-44H,3-8,13-14,37-38H2,1-2H3/b33-27+,34-28+.
What are the key properties of 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine?
10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine has a molecular weight of 1029.27 g/mol, XLogP of 19.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine is sourced from PubChem (CID 23624928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).