3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine

C38H45NO2S2 — CID 142721893

IUPAC3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine
SMILESCCCCCCc1ccc(N2c3ccc(CC(CC)CCCC)cc3Sc3cc(-c4scc5c4OCCO5)ccc32)cc1
InChIInChI=1S/C38H45NO2S2/c1-4-7-9-10-12-28-13-17-31(18-14-28)39-32-19-15-29(23-27(6-3)11-8-5-2)24-35(32)43-36-25-30(16-20-33(36)39)38-37-34(26-42-38)40-21-22-41-37/h13-20,24-27H,4-12,21-23H2,1-3H3
InChIKeyOPSHQPKVSFYQHM-UHFFFAOYSA-N
MW611.92 g/mol
LogP12.00
Rot. Bonds13

About 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine

3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine (PubChem CID 142721893) has the molecular formula C38H45NO2S2 and a molecular weight of 611.92 g/mol. Its IUPAC name is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine.

Molecular Properties

Compound Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine
PubChem CID142721893
Molecular FormulaC38H45NO2S2
Molecular Weight611.92 g/mol
Exact Mass611.29
IUPAC Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine
SMILESCCCCCCc1ccc(N2c3ccc(CC(CC)CCCC)cc3Sc3cc(-c4scc5c4OCCO5)ccc32)cc1
InChIInChI=1S/C38H45NO2S2/c1-4-7-9-10-12-28-13-17-31(18-14-28)39-32-19-15-29(23-27(6-3)11-8-5-2)24-35(32)43-36-25-30(16-20-33(36)39)38-37-34(26-42-38)40-21-22-41-37/h13-20,24-27H,4-12,21-23H2,1-3H3
InChIKeyOPSHQPKVSFYQHM-UHFFFAOYSA-N
XLogP12.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.92
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one
CID 118667959
12,45-bis(2-ethylhexyl)-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene
CID 131884710
10-(4-butylphenyl)phenothiazine
CID 22381652
1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine
CID 175508943
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
1-(6-ethyloctyl)-4-octylbenzene
CID 142518839
5-[2,5-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-hexylthiophen-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101124360
5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde
CID 139262742
5-[4-[2-ethyl-4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pentan-1-ol
CID 118152964
6-benzyldecylbenzene
CID 54156815
5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione
CID 159408927
1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
CID 173180979

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine?
The IUPAC name of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine (CID 142721893) is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine.
What is the SMILES notation for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine?
The canonical SMILES for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine is CCCCCCc1ccc(N2c3ccc(CC(CC)CCCC)cc3Sc3cc(-c4scc5c4OCCO5)ccc32)cc1.
What is the InChIKey of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine?
The InChIKey is OPSHQPKVSFYQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO2S2/c1-4-7-9-10-12-28-13-17-31(18-14-28)39-32-19-15-29(23-27(6-3)11-8-5-2)24-35(32)43-36-25-30(16-20-33(36)39)38-37-34(26-42-38)40-21-22-41-37/h13-20,24-27H,4-12,21-23H2,1-3H3.
What are the key properties of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine?
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine has a molecular weight of 611.92 g/mol, XLogP of 12.00, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine is sourced from PubChem (CID 142721893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).