1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine

C38H53NO3S — CID 175508943

IUPAC1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine
SMILESCCCCCCCCCCC(CCCCCCCC)CN1c2ccccc2Oc2cccc(-c3scc4c3OCCO4)c21
InChIInChI=1S/C38H53NO3S/c1-3-5-7-9-11-12-14-16-21-30(20-15-13-10-8-6-4-2)28-39-32-23-17-18-24-33(32)42-34-25-19-22-31(36(34)39)38-37-35(29-43-38)40-26-27-41-37/h17-19,22-25,29-30H,3-16,20-21,26-28H2,1-2H3
InChIKeyGPGKNIUJIZLTJI-UHFFFAOYSA-N
MW603.91 g/mol
LogP12.33
Rot. Bonds19

About 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine

1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine (PubChem CID 175508943) has the molecular formula C38H53NO3S and a molecular weight of 603.91 g/mol. Its IUPAC name is 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine.

Molecular Properties

Compound Name1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine
PubChem CID175508943
Molecular FormulaC38H53NO3S
Molecular Weight603.91 g/mol
Exact Mass603.37
IUPAC Name1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine
SMILESCCCCCCCCCCC(CCCCCCCC)CN1c2ccccc2Oc2cccc(-c3scc4c3OCCO4)c21
InChIInChI=1S/C38H53NO3S/c1-3-5-7-9-11-12-14-16-21-30(20-15-13-10-8-6-4-2)28-39-32-23-17-18-24-33(32)42-34-25-19-22-31(36(34)39)38-37-35(29-43-38)40-26-27-41-37/h17-19,22-25,29-30H,3-16,20-21,26-28H2,1-2H3
InChIKeyGPGKNIUJIZLTJI-UHFFFAOYSA-N
XLogP12.33
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.91
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine with MolForge

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Related Compounds

10-(2-octyldodecyl)phenoxazine-4-carbaldehyde
CID 156697965
(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
ethane;10-hexylphenoxazine
CID 143421722
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine
CID 101010178
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
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(2-ethylhexyl)-10-(4-hexylphenyl)phenothiazine
CID 142721893
5-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-bis(octylsulfanyl)-2-benzothiophen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101104625
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101073016
ethane;5-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 143921758
1,4-bis[5-[3,3-bis(dodecoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-7-(2-octyldodecyl)pyrrolo[3,4-g]phthalazine-6,8-dione
CID 102531579
9-(2-decyltetradecyl)carbazole
CID 86094421
5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 132605254

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine?
The IUPAC name of 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine (CID 175508943) is 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine.
What is the SMILES notation for 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine?
The canonical SMILES for 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine is CCCCCCCCCCC(CCCCCCCC)CN1c2ccccc2Oc2cccc(-c3scc4c3OCCO4)c21.
What is the InChIKey of 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine?
The InChIKey is GPGKNIUJIZLTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53NO3S/c1-3-5-7-9-11-12-14-16-21-30(20-15-13-10-8-6-4-2)28-39-32-23-17-18-24-33(32)42-34-25-19-22-31(36(34)39)38-37-35(29-43-38)40-26-27-41-37/h17-19,22-25,29-30H,3-16,20-21,26-28H2,1-2H3.
What are the key properties of 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine?
1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine has a molecular weight of 603.91 g/mol, XLogP of 12.33, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine is sourced from PubChem (CID 175508943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).