3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine

C40H53NS3 — CID 135023422

IUPAC3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine
SMILESCCCCCCCCCCCCCCCCCCN1c2ccc(-c3ccc(C)s3)cc2Sc2cc(-c3ccc(C)s3)ccc21
InChIInChI=1S/C40H53NS3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-41-35-24-22-33(37-26-20-31(2)42-37)29-39(35)44-40-30-34(23-25-36(40)41)38-27-21-32(3)43-38/h20-27,29-30H,4-19,28H2,1-3H3
InChIKeyJQPMVOMITWHWTJ-UHFFFAOYSA-N
MW644.07 g/mol
LogP14.62
Rot. Bonds19

About 3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine

3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine (PubChem CID 135023422) has the molecular formula C40H53NS3 and a molecular weight of 644.07 g/mol. Its IUPAC name is 3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine.

Molecular Properties

Compound Name3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine
PubChem CID135023422
Molecular FormulaC40H53NS3
Molecular Weight644.07 g/mol
Exact Mass643.33
IUPAC Name3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine
SMILESCCCCCCCCCCCCCCCCCCN1c2ccc(-c3ccc(C)s3)cc2Sc2cc(-c3ccc(C)s3)ccc21
InChIInChI=1S/C40H53NS3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-41-35-24-22-33(37-26-20-31(2)42-37)29-39(35)44-40-30-34(23-25-36(40)41)38-27-21-32(3)43-38/h20-27,29-30H,4-19,28H2,1-3H3
InChIKeyJQPMVOMITWHWTJ-UHFFFAOYSA-N
XLogP14.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.07
LogP ≤ 514.62
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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Related Compounds

N,N-diphenyl-4-(5-thiophen-2-ylthiophen-2-yl)aniline
CID 68210165
10-Methyl-3-phenylphenothiazine
CID 85814742
10H-Phenothiazine, 3,7-dioctyl-10-(phenylmethyl)-
CID 80144
3,7-Dioctyl-10-(2-propen-1-yl)-10H-phenothiazine
CID 44152301
4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline
CID 10842490
10-Hexyl-3-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]phenothiazine
CID 85814743
4-methyl-N-[4-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513253
10-Ethyl-3,7-dimethyl-10H-phenothiazine
CID 58800458
10-Octyl-3,7-divinyl-10h-phenothiazine
CID 89766296
4,4'-([2,2'-bithiophene]-5,5'-diyl)bis(N,N-diphenylaniline)
CID 102106055
10-Hexyl-3,7-divinyl-10h-phenothiazine
CID 129826555
10-Dodecyl-3,7-diethynyl-10h-phenothiazine
CID 153522178

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine?
The IUPAC name of 3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine (CID 135023422) is 3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine.
What is the SMILES notation for 3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine?
The canonical SMILES for 3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine is CCCCCCCCCCCCCCCCCCN1c2ccc(-c3ccc(C)s3)cc2Sc2cc(-c3ccc(C)s3)ccc21.
What is the InChIKey of 3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine?
The InChIKey is JQPMVOMITWHWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53NS3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-41-35-24-22-33(37-26-20-31(2)42-37)29-39(35)44-40-30-34(23-25-36(40)41)38-27-21-32(3)43-38/h20-27,29-30H,4-19,28H2,1-3H3.
What are the key properties of 3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine?
3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine has a molecular weight of 644.07 g/mol, XLogP of 14.62, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine is sourced from PubChem (CID 135023422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).