azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C64H97N3O2S5 — CID 162679006

IUPACazane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3cc4sc(-c5ccc(C)s5)cc4s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cc2sc(C)cc2s1.N
InChIInChI=1S/C64H94N2O2S5.H3N/c1-7-11-15-19-23-25-29-33-37-49(35-31-27-21-17-13-9-3)45-65-61(57-43-54-52(72-57)41-48(6)70-54)59-60(64(65)68)62(58-44-56-55(73-58)42-53(71-56)51-40-39-47(5)69-51)66(63(59)67)46-50(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2;/h39-44,49-50H,7-38,45-46H2,1-6H3;1H3
InChIKeyHGNOYDZCKYAHNT-UHFFFAOYSA-N
MW1100.83 g/mol
LogP22.35
Rot. Bonds39

About azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 162679006) has the molecular formula C64H97N3O2S5 and a molecular weight of 1100.83 g/mol. Its IUPAC name is azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Nameazane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID162679006
Molecular FormulaC64H97N3O2S5
Molecular Weight1100.83 g/mol
Exact Mass1099.62
IUPAC Nameazane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3cc4sc(-c5ccc(C)s5)cc4s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cc2sc(C)cc2s1.N
InChIInChI=1S/C64H94N2O2S5.H3N/c1-7-11-15-19-23-25-29-33-37-49(35-31-27-21-17-13-9-3)45-65-61(57-43-54-52(72-57)41-48(6)70-54)59-60(64(65)68)62(58-44-56-55(73-58)42-53(71-56)51-40-39-47(5)69-51)66(63(59)67)46-50(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2;/h39-44,49-50H,7-38,45-46H2,1-6H3;1H3
InChIKeyHGNOYDZCKYAHNT-UHFFFAOYSA-N
XLogP22.35
TPSA75.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.83
LogP ≤ 522.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-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

5-(2-decylicosa-3,5,7,9,11,13,15,17,19-nonaynyl)-1-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 140958049
azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162678849
2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316228
1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 89426830
2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 70494392
1-methyl-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 161292579
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
4-[10-[10-[2,5-bis(2-hexyldecyl)-3,6-dioxo-1-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrrolo[3,4-c]pyrrol-4-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,5-bis(2-hexyldecyl)-1-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 89426815
2,5-bis(2-hexyldecyl)-1-(5-methylfuran-2-yl)-4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]furan-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 90076574
2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122226969

Frequently Asked Questions

What is the IUPAC name of azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 162679006) is azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C2=C(c3cc4sc(-c5ccc(C)s5)cc4s3)N(CC(CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cc2sc(C)cc2s1.N.
What is the InChIKey of azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is HGNOYDZCKYAHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H94N2O2S5.H3N/c1-7-11-15-19-23-25-29-33-37-49(35-31-27-21-17-13-9-3)45-65-61(57-43-54-52(72-57)41-48(6)70-54)59-60(64(65)68)62(58-44-56-55(73-58)42-53(71-56)51-40-39-47(5)69-51)66(63(59)67)46-50(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2;/h39-44,49-50H,7-38,45-46H2,1-6H3;1H3.
What are the key properties of azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1100.83 g/mol, XLogP of 22.35, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(2-methylthieno[3,2-b]thiophen-5-yl)-4-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 162679006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).