10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine

C52H48N2S2 — CID 102337094

IUPAC10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
SMILESCCCCCN1c2ccccc2Sc2cc(/C=C/c3c4ccccc4c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCC)c4ccccc34)ccc21
InChIInChI=1S/C52H48N2S2/c1-3-5-15-33-53-45-21-11-13-23-49(45)55-51-35-37(27-31-47(51)53)25-29-43-39-17-7-9-19-41(39)44(42-20-10-8-18-40(42)43)30-26-38-28-32-48-52(36-38)56-50-24-14-12-22-46(50)54(48)34-16-6-4-2/h7-14,17-32,35-36H,3-6,15-16,33-34H2,1-2H3/b29-25+,30-26+
InChIKeyWHEBKQMAHWJFAC-XDHTVYJESA-N
MW765.10 g/mol
LogP15.92
Rot. Bonds12

About 10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine

10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine (PubChem CID 102337094) has the molecular formula C52H48N2S2 and a molecular weight of 765.10 g/mol. Its IUPAC name is 10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine.

Molecular Properties

Compound Name10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
PubChem CID102337094
Molecular FormulaC52H48N2S2
Molecular Weight765.10 g/mol
Exact Mass764.33
IUPAC Name10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
SMILESCCCCCN1c2ccccc2Sc2cc(/C=C/c3c4ccccc4c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCC)c4ccccc34)ccc21
InChIInChI=1S/C52H48N2S2/c1-3-5-15-33-53-45-21-11-13-23-49(45)55-51-35-37(27-31-47(51)53)25-29-43-39-17-7-9-19-41(39)44(42-20-10-8-18-40(42)43)30-26-38-28-32-48-52(36-38)56-50-24-14-12-22-46(50)54(48)34-16-6-4-2/h7-14,17-32,35-36H,3-6,15-16,33-34H2,1-2H3/b29-25+,30-26+
InChIKeyWHEBKQMAHWJFAC-XDHTVYJESA-N
XLogP15.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.10
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]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

3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
CID 101498833
3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine
CID 101433106
4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one
CID 122383323
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
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
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
10-butylphenothiazine;propane
CID 177020956
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
3-bromo-10-butylphenothiazine
CID 118645925
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
10-hexadecylphenothiazine-3-carboxamide
CID 102483865

Frequently Asked Questions

What is the IUPAC name of 10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine?
The IUPAC name of 10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine (CID 102337094) is 10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine.
What is the SMILES notation for 10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine?
The canonical SMILES for 10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine is CCCCCN1c2ccccc2Sc2cc(/C=C/c3c4ccccc4c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCC)c4ccccc34)ccc21.
What is the InChIKey of 10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine?
The InChIKey is WHEBKQMAHWJFAC-XDHTVYJESA-N. The full InChI is InChI=1S/C52H48N2S2/c1-3-5-15-33-53-45-21-11-13-23-49(45)55-51-35-37(27-31-47(51)53)25-29-43-39-17-7-9-19-41(39)44(42-20-10-8-18-40(42)43)30-26-38-28-32-48-52(36-38)56-50-24-14-12-22-46(50)54(48)34-16-6-4-2/h7-14,17-32,35-36H,3-6,15-16,33-34H2,1-2H3/b29-25+,30-26+.
What are the key properties of 10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine?
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine has a molecular weight of 765.10 g/mol, XLogP of 15.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine is sourced from PubChem (CID 102337094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).