1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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

C88H127N3O8S5 — CID 129265202

IUPAC1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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
SMILESCCCCCCCCCCCCOCC1(CC)COc2c(C)sc(-c3ccc(-c4nnc(-c5ccc(-c6sc(-c7ccc(C)s7)c7c6OCC(CC)(COCCCCCCCCCCCC)CO7)s5)c5cc6c(cc45)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C6=O)s3)c2OC1
InChIInChI=1S/C88H127N3O8S5/c1-9-15-19-23-27-30-32-35-39-43-53-94-58-87(13-5)60-96-78-65(8)101-82(79(78)97-61-87)74-51-49-71(102-74)76-67-55-69-70(86(93)91(85(69)92)57-66(45-41-37-26-22-18-12-4)46-42-38-34-29-25-21-17-11-3)56-68(67)77(90-89-76)72-50-52-75(103-72)84-81-80(83(104-84)73-48-47-64(7)100-73)98-62-88(14-6,63-99-81)59-95-54-44-40-36-33-31-28-24-20-16-10-2/h47-52,55-56,66H,9-46,53-54,57-63H2,1-8H3
InChIKeyBOUSLKPQDRXEBF-UHFFFAOYSA-N
MW1515.33 g/mol
LogP27.59
Rot. Bonds51

About 1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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

1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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 (PubChem CID 129265202) has the molecular formula C88H127N3O8S5 and a molecular weight of 1515.33 g/mol. Its IUPAC name is 1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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.

Molecular Properties

Compound Name1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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
PubChem CID129265202
Molecular FormulaC88H127N3O8S5
Molecular Weight1515.33 g/mol
Exact Mass1513.82
IUPAC Name1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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
SMILESCCCCCCCCCCCCOCC1(CC)COc2c(C)sc(-c3ccc(-c4nnc(-c5ccc(-c6sc(-c7ccc(C)s7)c7c6OCC(CC)(COCCCCCCCCCCCC)CO7)s5)c5cc6c(cc45)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C6=O)s3)c2OC1
InChIInChI=1S/C88H127N3O8S5/c1-9-15-19-23-27-30-32-35-39-43-53-94-58-87(13-5)60-96-78-65(8)101-82(79(78)97-61-87)74-51-49-71(102-74)76-67-55-69-70(86(93)91(85(69)92)57-66(45-41-37-26-22-18-12-4)46-42-38-34-29-25-21-17-11-3)56-68(67)77(90-89-76)72-50-52-75(103-72)84-81-80(83(104-84)73-48-47-64(7)100-73)98-62-88(14-6,63-99-81)59-95-54-44-40-36-33-31-28-24-20-16-10-2/h47-52,55-56,66H,9-46,53-54,57-63H2,1-8H3
InChIKeyBOUSLKPQDRXEBF-UHFFFAOYSA-N
XLogP27.59
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.33
LogP ≤ 527.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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?
The IUPAC name of 1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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 129265202) is 1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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.
What is the SMILES notation for 1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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?
The canonical SMILES for 1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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 is CCCCCCCCCCCCOCC1(CC)COc2c(C)sc(-c3ccc(-c4nnc(-c5ccc(-c6sc(-c7ccc(C)s7)c7c6OCC(CC)(COCCCCCCCCCCCC)CO7)s5)c5cc6c(cc45)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C6=O)s3)c2OC1.
What is the InChIKey of 1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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?
The InChIKey is BOUSLKPQDRXEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H127N3O8S5/c1-9-15-19-23-27-30-32-35-39-43-53-94-58-87(13-5)60-96-78-65(8)101-82(79(78)97-61-87)74-51-49-71(102-74)76-67-55-69-70(86(93)91(85(69)92)57-66(45-41-37-26-22-18-12-4)46-42-38-34-29-25-21-17-11-3)56-68(67)77(90-89-76)72-50-52-75(103-72)84-81-80(83(104-84)73-48-47-64(7)100-73)98-62-88(14-6,63-99-81)59-95-54-44-40-36-33-31-28-24-20-16-10-2/h47-52,55-56,66H,9-46,53-54,57-63H2,1-8H3.
What are the key properties of 1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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?
1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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 has a molecular weight of 1515.33 g/mol, XLogP of 27.59, 51 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-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 is sourced from PubChem (CID 129265202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).