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

C104H165N3O10S4 — CID 102531579

IUPAC1,4-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
SMILESCCCCCCCCCCCCOCC1(COCCCCCCCCCCCC)COc2csc(-c3ccc(-c4nnc(-c5ccc(-c6scc7c6OCC(COCCCCCCCCCCCC)(COCCCCCCCCCCCC)CO7)s5)c5cc6c(cc45)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C6=O)s3)c2OC1
InChIInChI=1S/C104H165N3O10S4/c1-7-13-19-25-31-36-40-45-51-57-67-110-76-103(77-111-68-58-52-46-41-37-32-26-20-14-8-2)80-114-89-74-118-99(97(89)116-82-103)93-65-63-91(120-93)95-85-71-87-88(102(109)107(101(87)108)73-84(61-55-49-30-24-18-12-6)62-56-50-44-35-29-23-17-11-5)72-86(85)96(106-105-95)92-64-66-94(121-92)100-98-90(75-119-100)115-81-104(83-117-98,78-112-69-59-53-47-42-38-33-27-21-15-9-3)79-113-70-60-54-48-43-39-34-28-22-16-10-4/h63-66,71-72,74-75,84H,7-62,67-70,73,76-83H2,1-6H3
InChIKeyBNTNVYXAQDZHBG-UHFFFAOYSA-N
MW1745.74 g/mol
LogP32.30
Rot. Bonds74

About 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

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 (PubChem CID 102531579) has the molecular formula C104H165N3O10S4 and a molecular weight of 1745.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-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
PubChem CID102531579
Molecular FormulaC104H165N3O10S4
Molecular Weight1745.74 g/mol
Exact Mass1744.14
IUPAC Name1,4-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
SMILESCCCCCCCCCCCCOCC1(COCCCCCCCCCCCC)COc2csc(-c3ccc(-c4nnc(-c5ccc(-c6scc7c6OCC(COCCCCCCCCCCCC)(COCCCCCCCCCCCC)CO7)s5)c5cc6c(cc45)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C6=O)s3)c2OC1
InChIInChI=1S/C104H165N3O10S4/c1-7-13-19-25-31-36-40-45-51-57-67-110-76-103(77-111-68-58-52-46-41-37-32-26-20-14-8-2)80-114-89-74-118-99(97(89)116-82-103)93-65-63-91(120-93)95-85-71-87-88(102(109)107(101(87)108)73-84(61-55-49-30-24-18-12-6)62-56-50-44-35-29-23-17-11-5)72-86(85)96(106-105-95)92-64-66-94(121-92)100-98-90(75-119-100)115-81-104(83-117-98,78-112-69-59-53-47-42-38-33-27-21-15-9-3)79-113-70-60-54-48-43-39-34-28-22-16-10-4/h63-66,71-72,74-75,84H,7-62,67-70,73,76-83H2,1-6H3
InChIKeyBNTNVYXAQDZHBG-UHFFFAOYSA-N
XLogP32.30
TPSA137.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds74
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001745.74
LogP ≤ 532.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 153316340
4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione
CID 102498716
(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
6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 101425786
6-(5-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 166505307
[3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid
CID 59725412
5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
CID 142734903
1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-10-(2-octyldodecyl)phenoxazine
CID 175508943
1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098298
ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione
CID 144623117
5-(2-hexyldecyl)-1-methyl-3-[5-[4-methyl-15-(5-methylthiophen-2-yl)-9-octoxy-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]thieno[3,4-c]pyrrole-4,6-dione
CID 118473786

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCOCC1(COCCCCCCCCCCCC)COc2csc(-c3ccc(-c4nnc(-c5ccc(-c6scc7c6OCC(COCCCCCCCCCCCC)(COCCCCCCCCCCCC)CO7)s5)c5cc6c(cc45)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C6=O)s3)c2OC1.
What is the InChIKey of 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?
The InChIKey is BNTNVYXAQDZHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H165N3O10S4/c1-7-13-19-25-31-36-40-45-51-57-67-110-76-103(77-111-68-58-52-46-41-37-32-26-20-14-8-2)80-114-89-74-118-99(97(89)116-82-103)93-65-63-91(120-93)95-85-71-87-88(102(109)107(101(87)108)73-84(61-55-49-30-24-18-12-6)62-56-50-44-35-29-23-17-11-5)72-86(85)96(106-105-95)92-64-66-94(121-92)100-98-90(75-119-100)115-81-104(83-117-98,78-112-69-59-53-47-42-38-33-27-21-15-9-3)79-113-70-60-54-48-43-39-34-28-22-16-10-4/h63-66,71-72,74-75,84H,7-62,67-70,73,76-83H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1745.74 g/mol, XLogP of 32.30, 74 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102531579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).