10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine

C40H42N4S2 — CID 50917885

IUPAC10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(-c3ccc(-c4ccc5c(c4)Sc4ccccc4N5CCCCCC)nn3)ccc21
InChIInChI=1S/C40H42N4S2/c1-3-5-7-13-25-43-33-15-9-11-17-37(33)45-39-27-29(19-23-35(39)43)31-21-22-32(42-41-31)30-20-24-36-40(28-30)46-38-18-12-10-16-34(38)44(36)26-14-8-6-4-2/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3
InChIKeyQMHWXKZCVKKFTR-UHFFFAOYSA-N
MW642.94 g/mol
LogP12.18
Rot. Bonds12

About 10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine

10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine (PubChem CID 50917885) has the molecular formula C40H42N4S2 and a molecular weight of 642.94 g/mol. Its IUPAC name is 10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine.

Molecular Properties

Compound Name10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
PubChem CID50917885
Molecular FormulaC40H42N4S2
Molecular Weight642.94 g/mol
Exact Mass642.29
IUPAC Name10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(-c3ccc(-c4ccc5c(c4)Sc4ccccc4N5CCCCCC)nn3)ccc21
InChIInChI=1S/C40H42N4S2/c1-3-5-7-13-25-43-33-15-9-11-17-37(33)45-39-27-29(19-23-35(39)43)31-21-22-32(42-41-31)30-20-24-36-40(28-30)46-38-18-12-10-16-34(38)44(36)26-14-8-6-4-2/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3
InChIKeyQMHWXKZCVKKFTR-UHFFFAOYSA-N
XLogP12.18
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.94
LogP ≤ 512.18
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-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-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

10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
10-butylphenothiazine;propane
CID 177020956
3-bromo-10-butylphenothiazine
CID 118645925
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 102337094
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
1-bromo-10-dodecylphenothiazine
CID 175144859
3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
CID 101498833
10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine
CID 132580227

Frequently Asked Questions

What is the IUPAC name of 10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine?
The IUPAC name of 10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine (CID 50917885) is 10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine.
What is the SMILES notation for 10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine?
The canonical SMILES for 10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine is CCCCCCN1c2ccccc2Sc2cc(-c3ccc(-c4ccc5c(c4)Sc4ccccc4N5CCCCCC)nn3)ccc21.
What is the InChIKey of 10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine?
The InChIKey is QMHWXKZCVKKFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4S2/c1-3-5-7-13-25-43-33-15-9-11-17-37(33)45-39-27-29(19-23-35(39)43)31-21-22-32(42-41-31)30-20-24-36-40(28-30)46-38-18-12-10-16-34(38)44(36)26-14-8-6-4-2/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3.
What are the key properties of 10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine?
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine has a molecular weight of 642.94 g/mol, XLogP of 12.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine is sourced from PubChem (CID 50917885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).