3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one

C38H37NO6S2 — CID 133064640

IUPAC3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one
SMILESCCCCC(CC)Cn1c2ccc(C(=O)C=Cc3scc4c3OCCO4)cc2c2cc(C(=O)C=Cc3scc4c3OCCO4)ccc21
InChIInChI=1S/C38H37NO6S2/c1-3-5-6-24(4-2)21-39-29-9-7-25(31(40)11-13-35-37-33(22-46-35)42-15-17-44-37)19-27(29)28-20-26(8-10-30(28)39)32(41)12-14-36-38-34(23-47-36)43-16-18-45-38/h7-14,19-20,22-24H,3-6,15-18,21H2,1-2H3
InChIKeyZODLOXGBWNNTBZ-UHFFFAOYSA-N
MW667.85 g/mol
LogP9.47
Rot. Bonds12

About 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one

3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one (PubChem CID 133064640) has the molecular formula C38H37NO6S2 and a molecular weight of 667.85 g/mol. Its IUPAC name is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one
PubChem CID133064640
Molecular FormulaC38H37NO6S2
Molecular Weight667.85 g/mol
Exact Mass667.21
IUPAC Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one
SMILESCCCCC(CC)Cn1c2ccc(C(=O)C=Cc3scc4c3OCCO4)cc2c2cc(C(=O)C=Cc3scc4c3OCCO4)ccc21
InChIInChI=1S/C38H37NO6S2/c1-3-5-6-24(4-2)21-39-29-9-7-25(31(40)11-13-35-37-33(22-46-35)42-15-17-44-37)19-27(29)28-20-26(8-10-30(28)39)32(41)12-14-36-38-34(23-47-36)43-16-18-45-38/h7-14,19-20,22-24H,3-6,15-18,21H2,1-2H3
InChIKeyZODLOXGBWNNTBZ-UHFFFAOYSA-N
XLogP9.47
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one with MolForge

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Related Compounds

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[(Z)-[[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
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CID 102100214
2-(3,6-Bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9h-carbazole-9-yl) ethyl methacrylate
CID 102525071
1-{4-[2,5-Di(2-thienyl)pyrrol-1-yl]phenyl}-3-(3,4-ethylenedioxythiophen-2-yl)prop-2-en-1-one
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CID 133065130
[(E)-[[(7E,8E)-9-(2-ethylhexyl)-7,8-di(ethylidene)-6-(2-methylbenzoyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 172947327
(2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
CID 54763247
5-[5-[5-[9-Ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 59403659
3,6-Bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-propan-2-ylcarbazole
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3,6-Bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-7-yl)-9-methylcarbazole
CID 66617406

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one (CID 133064640) is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one is CCCCC(CC)Cn1c2ccc(C(=O)C=Cc3scc4c3OCCO4)cc2c2cc(C(=O)C=Cc3scc4c3OCCO4)ccc21.
What is the InChIKey of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one?
The InChIKey is ZODLOXGBWNNTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO6S2/c1-3-5-6-24(4-2)21-39-29-9-7-25(31(40)11-13-35-37-33(22-46-35)42-15-17-44-37)19-27(29)28-20-26(8-10-30(28)39)32(41)12-14-36-38-34(23-47-36)43-16-18-45-38/h7-14,19-20,22-24H,3-6,15-18,21H2,1-2H3.
What are the key properties of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one?
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one has a molecular weight of 667.85 g/mol, XLogP of 9.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[6-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoyl]-9-(2-ethylhexyl)carbazol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 133064640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).