10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine

C44H44N2S4 — CID 50917886

IUPAC10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)Sc5ccccc5N6CCCCCC)s4)s3)ccc21
InChIInChI=1S/C44H44N2S4/c1-3-5-7-13-27-45-33-15-9-11-17-39(33)49-43-29-31(19-21-35(43)45)37-23-25-41(47-37)42-26-24-38(48-42)32-20-22-36-44(30-32)50-40-18-12-10-16-34(40)46(36)28-14-8-6-4-2/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3
InChIKeyQLABSUIHBGIYMD-UHFFFAOYSA-N
MW729.12 g/mol
LogP15.18
Rot. Bonds13

About 10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine

10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine (PubChem CID 50917886) has the molecular formula C44H44N2S4 and a molecular weight of 729.12 g/mol. Its IUPAC name is 10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine.

Molecular Properties

Compound Name10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine
PubChem CID50917886
Molecular FormulaC44H44N2S4
Molecular Weight729.12 g/mol
Exact Mass728.24
IUPAC Name10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)Sc5ccccc5N6CCCCCC)s4)s3)ccc21
InChIInChI=1S/C44H44N2S4/c1-3-5-7-13-27-45-33-15-9-11-17-39(33)49-43-29-31(19-21-35(43)45)37-23-25-41(47-37)42-26-24-38(48-42)32-20-22-36-44(30-32)50-40-18-12-10-16-34(40)46(36)28-14-8-6-4-2/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3
InChIKeyQLABSUIHBGIYMD-UHFFFAOYSA-N
XLogP15.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.12
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]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

N-[(10-methylphenothiazin-3-yl)methyl]-2-[2-[(10-methylphenothiazin-3-yl)methylamino]ethylsulfanyl]ethanamine;hydrochloride
CID 44537030
10-[4-(4-Benzhydrylpiperazin-1-yl)butyl]phenothiazine
CID 25110870
10-[(1-Methylpiperidin-3-yl)methyl]-3-phenylphenothiazine
CID 44431643
10H-Phenothiazine, 3,7-dioctyl-10-(phenylmethyl)-
CID 80144
10-Ethyl-3,7-bis(trifluoromethyl)phenothiazine
CID 168349830
4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline
CID 10842490
10-Hexyl-3-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]phenothiazine
CID 85814743
4-methyl-N-[4-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513253
5,8,10,10-Tetramethyl-2-[5-(5,8,10,10-tetramethylbenzo[b][1,4]benzazasilin-2-yl)thiophen-2-yl]benzo[b][1,4]benzazasiline
CID 101479933
10-hexyl-3-[(E)-2-[10-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 101802206
4,4'-([2,2'-bithiophene]-5,5'-diyl)bis(N,N-diphenylaniline)
CID 102106055
3-(10-Methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine
CID 134198179

Frequently Asked Questions

What is the IUPAC name of 10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine?
The IUPAC name of 10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine (CID 50917886) is 10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine.
What is the SMILES notation for 10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine?
The canonical SMILES for 10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine is CCCCCCN1c2ccccc2Sc2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)Sc5ccccc5N6CCCCCC)s4)s3)ccc21.
What is the InChIKey of 10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine?
The InChIKey is QLABSUIHBGIYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2S4/c1-3-5-7-13-27-45-33-15-9-11-17-39(33)49-43-29-31(19-21-35(43)45)37-23-25-41(47-37)42-26-24-38(48-42)32-20-22-36-44(30-32)50-40-18-12-10-16-34(40)46(36)28-14-8-6-4-2/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3.
What are the key properties of 10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine?
10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine has a molecular weight of 729.12 g/mol, XLogP of 15.18, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexyl-3-[5-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]phenothiazine is sourced from PubChem (CID 50917886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).