5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C55H76N4O2S2 — CID 137413661

IUPAC5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(C)CN1C(=O)C2=C(c3ccc(-c4ccc(NC(CC)CCCC)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(NC(CC)CCCC)cc2)s1
InChIInChI=1S/C55H76N4O2S2/c1-9-16-20-38(8)36-58-52(48-34-32-46(62-48)40-24-28-44(29-25-40)56-42(14-6)22-18-11-3)50-51(54(58)60)53(59(55(50)61)37-39(13-5)21-17-10-2)49-35-33-47(63-49)41-26-30-45(31-27-41)57-43(15-7)23-19-12-4/h24-35,38-39,42-43,56-57H,9-23,36-37H2,1-8H3
InChIKeyPOOYMSRHJQVFRZ-UHFFFAOYSA-N
MW889.37 g/mol
LogP15.75
Rot. Bonds27

About 5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione

5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 137413661) has the molecular formula C55H76N4O2S2 and a molecular weight of 889.37 g/mol. Its IUPAC name is 5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID137413661
Molecular FormulaC55H76N4O2S2
Molecular Weight889.37 g/mol
Exact Mass888.54
IUPAC Name5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(C)CN1C(=O)C2=C(c3ccc(-c4ccc(NC(CC)CCCC)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(NC(CC)CCCC)cc2)s1
InChIInChI=1S/C55H76N4O2S2/c1-9-16-20-38(8)36-58-52(48-34-32-46(62-48)40-24-28-44(29-25-40)56-42(14-6)22-18-11-3)50-51(54(58)60)53(59(55(50)61)37-39(13-5)21-17-10-2)49-35-33-47(63-49)41-26-30-45(31-27-41)57-43(15-7)23-19-12-4/h24-35,38-39,42-43,56-57H,9-23,36-37H2,1-8H3
InChIKeyPOOYMSRHJQVFRZ-UHFFFAOYSA-N
XLogP15.75
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.37
LogP ≤ 515.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 137413661) is 5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(C)CN1C(=O)C2=C(c3ccc(-c4ccc(NC(CC)CCCC)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(NC(CC)CCCC)cc2)s1.
What is the InChIKey of 5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is POOYMSRHJQVFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H76N4O2S2/c1-9-16-20-38(8)36-58-52(48-34-32-46(62-48)40-24-28-44(29-25-40)56-42(14-6)22-18-11-3)50-51(54(58)60)53(59(55(50)61)37-39(13-5)21-17-10-2)49-35-33-47(63-49)41-26-30-45(31-27-41)57-43(15-7)23-19-12-4/h24-35,38-39,42-43,56-57H,9-23,36-37H2,1-8H3.
What are the key properties of 5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 889.37 g/mol, XLogP of 15.75, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 137413661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).