10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine

C28H24N2S8 — CID 178090478

IUPAC10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine
SMILESCN1c2ccccc2Sc2ccc(CSSSSSSCc3ccc4c(c3)N(C)c3ccccc3S4)cc21
InChIInChI=1S/C28H24N2S8/c1-29-21-7-3-5-9-25(21)33-27-13-11-19(15-23(27)29)17-31-35-37-38-36-32-18-20-12-14-28-24(16-20)30(2)22-8-4-6-10-26(22)34-28/h3-16H,17-18H2,1-2H3
InChIKeyJHQKWIMLWUQGBB-UHFFFAOYSA-N
MW645.05 g/mol
LogP11.83
Rot. Bonds9

About 10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine

10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine (PubChem CID 178090478) has the molecular formula C28H24N2S8 and a molecular weight of 645.05 g/mol. Its IUPAC name is 10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine.

Molecular Properties

Compound Name10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine
PubChem CID178090478
Molecular FormulaC28H24N2S8
Molecular Weight645.05 g/mol
Exact Mass643.97
IUPAC Name10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine
SMILESCN1c2ccccc2Sc2ccc(CSSSSSSCc3ccc4c(c3)N(C)c3ccccc3S4)cc21
InChIInChI=1S/C28H24N2S8/c1-29-21-7-3-5-9-25(21)33-27-13-11-19(15-23(27)29)17-31-35-37-38-36-32-18-20-12-14-28-24(16-20)30(2)22-8-4-6-10-26(22)34-28/h3-16H,17-18H2,1-2H3
InChIKeyJHQKWIMLWUQGBB-UHFFFAOYSA-N
XLogP11.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.05
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine?
The IUPAC name of 10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine (CID 178090478) is 10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine.
What is the SMILES notation for 10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine?
The canonical SMILES for 10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine is CN1c2ccccc2Sc2ccc(CSSSSSSCc3ccc4c(c3)N(C)c3ccccc3S4)cc21.
What is the InChIKey of 10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine?
The InChIKey is JHQKWIMLWUQGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2S8/c1-29-21-7-3-5-9-25(21)33-27-13-11-19(15-23(27)29)17-31-35-37-38-36-32-18-20-12-14-28-24(16-20)30(2)22-8-4-6-10-26(22)34-28/h3-16H,17-18H2,1-2H3.
What are the key properties of 10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine?
10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine has a molecular weight of 645.05 g/mol, XLogP of 11.83, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine is sourced from PubChem (CID 178090478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).