1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine

C30H28N2S2 — CID 141242278

IUPAC1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine
SMILESc1ccc2c(c1)Nc1c(CCCCCCc3cccc4c3Nc3ccccc3S4)cccc1S2
InChIInChI=1S/C30H28N2S2/c1(3-11-21-13-9-19-27-29(21)31-23-15-5-7-17-25(23)33-27)2-4-12-22-14-10-20-28-30(22)32-24-16-6-8-18-26(24)34-28/h5-10,13-20,31-32H,1-4,11-12H2
InChIKeyCTGOHBVWLADHTJ-UHFFFAOYSA-N
MW480.70 g/mol
LogP9.45
Rot. Bonds7

About 1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine

1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine (PubChem CID 141242278) has the molecular formula C30H28N2S2 and a molecular weight of 480.70 g/mol. Its IUPAC name is 1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine.

Molecular Properties

Compound Name1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine
PubChem CID141242278
Molecular FormulaC30H28N2S2
Molecular Weight480.70 g/mol
Exact Mass480.17
IUPAC Name1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine
SMILESc1ccc2c(c1)Nc1c(CCCCCCc3cccc4c3Nc3ccccc3S4)cccc1S2
InChIInChI=1S/C30H28N2S2/c1(3-11-21-13-9-19-27-29(21)31-23-15-5-7-17-25(23)33-27)2-4-12-22-14-10-20-28-30(22)32-24-16-6-8-18-26(24)34-28/h5-10,13-20,31-32H,1-4,11-12H2
InChIKeyCTGOHBVWLADHTJ-UHFFFAOYSA-N
XLogP9.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide
CID 173481515
1-(2-phenylethyl)-10H-phenothiazine
CID 141163863
1,2-di(tetracosyl)-10H-phenothiazine
CID 19756653
3-(10H-phenothiazin-1-yl)prop-1-en-1-amine
CID 66898751
1-(oxiran-2-ylmethyl)-10H-phenothiazine
CID 19424498
ethane;10H-phenothiazine
CID 90730014
1-hexyl-5,10-dihydrophenazine
CID 141276378
3-(10H-phenothiazin-4-yl)propan-1-ol
CID 22419378
N-(10H-phenothiazin-1-yl)-10H-phenothiazin-1-amine
CID 156694386
6-(10H-phenothiazin-1-ylmethyl)pyrimidine-2,4-diamine
CID 139934785
10H-phenothiazine-1-carbaldehyde
CID 12553558
1-(dichloromethyl)-10H-phenothiazine
CID 175351816

Frequently Asked Questions

What is the IUPAC name of 1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine?
The IUPAC name of 1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine (CID 141242278) is 1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine.
What is the SMILES notation for 1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine?
The canonical SMILES for 1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine is c1ccc2c(c1)Nc1c(CCCCCCc3cccc4c3Nc3ccccc3S4)cccc1S2.
What is the InChIKey of 1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine?
The InChIKey is CTGOHBVWLADHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2S2/c1(3-11-21-13-9-19-27-29(21)31-23-15-5-7-17-25(23)33-27)2-4-12-22-14-10-20-28-30(22)32-24-16-6-8-18-26(24)34-28/h5-10,13-20,31-32H,1-4,11-12H2.
What are the key properties of 1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine?
1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine has a molecular weight of 480.70 g/mol, XLogP of 9.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine is sourced from PubChem (CID 141242278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).