10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine

C40H48N2S2 — CID 102519325

IUPAC10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
SMILESCCCCCCCCN1c2ccccc2Sc2cc(-c3ccc4c(c3)Sc3ccccc3N4CCCCCCCC)ccc21
InChIInChI=1S/C40H48N2S2/c1-3-5-7-9-11-17-27-41-33-19-13-15-21-37(33)43-39-29-31(23-25-35(39)41)32-24-26-36-40(30-32)44-38-22-16-14-20-34(38)42(36)28-18-12-10-8-6-4-2/h13-16,19-26,29-30H,3-12,17-18,27-28H2,1-2H3
InChIKeyAFYZZIHIFJEVBC-UHFFFAOYSA-N
MW620.97 g/mol
LogP13.28
Rot. Bonds15

About 10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine

10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine (PubChem CID 102519325) has the molecular formula C40H48N2S2 and a molecular weight of 620.97 g/mol. Its IUPAC name is 10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine.

Molecular Properties

Compound Name10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
PubChem CID102519325
Molecular FormulaC40H48N2S2
Molecular Weight620.97 g/mol
Exact Mass620.33
IUPAC Name10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
SMILESCCCCCCCCN1c2ccccc2Sc2cc(-c3ccc4c(c3)Sc3ccccc3N4CCCCCCCC)ccc21
InChIInChI=1S/C40H48N2S2/c1-3-5-7-9-11-17-27-41-33-19-13-15-21-37(33)43-39-29-31(23-25-35(39)41)32-24-26-36-40(30-32)44-38-22-16-14-20-34(38)42(36)28-18-12-10-8-6-4-2/h13-16,19-26,29-30H,3-12,17-18,27-28H2,1-2H3
InChIKeyAFYZZIHIFJEVBC-UHFFFAOYSA-N
XLogP13.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.97
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine?
The IUPAC name of 10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine (CID 102519325) is 10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine.
What is the SMILES notation for 10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine?
The canonical SMILES for 10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine is CCCCCCCCN1c2ccccc2Sc2cc(-c3ccc4c(c3)Sc3ccccc3N4CCCCCCCC)ccc21.
What is the InChIKey of 10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine?
The InChIKey is AFYZZIHIFJEVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2S2/c1-3-5-7-9-11-17-27-41-33-19-13-15-21-37(33)43-39-29-31(23-25-35(39)41)32-24-26-36-40(30-32)44-38-22-16-14-20-34(38)42(36)28-18-12-10-8-6-4-2/h13-16,19-26,29-30H,3-12,17-18,27-28H2,1-2H3.
What are the key properties of 10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine?
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine has a molecular weight of 620.97 g/mol, XLogP of 13.28, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine is sourced from PubChem (CID 102519325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).