1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione

C66H112N2O2S2 — CID 153316252

IUPAC1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CCN1C(=O)C(c2ccc(C)s2)=C2C1=C(c1ccc(C)s1)C(=O)N2CCC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C66H112N2O2S2/c1-7-11-15-19-23-27-29-33-37-41-45-57(43-39-35-31-25-21-17-13-9-3)51-53-67-63-61(59-49-47-55(5)71-59)66(70)68(64(63)62(65(67)69)60-50-48-56(6)72-60)54-52-58(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-50,57-58H,7-46,51-54H2,1-6H3
InChIKeyNMSOAYPXIUSSDW-UHFFFAOYSA-N
MW1029.77 g/mol
LogP21.93
Rot. Bonds48

About 1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione

1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione (PubChem CID 153316252) has the molecular formula C66H112N2O2S2 and a molecular weight of 1029.77 g/mol. Its IUPAC name is 1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione.

Molecular Properties

Compound Name1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione
PubChem CID153316252
Molecular FormulaC66H112N2O2S2
Molecular Weight1029.77 g/mol
Exact Mass1028.82
IUPAC Name1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CCN1C(=O)C(c2ccc(C)s2)=C2C1=C(c1ccc(C)s1)C(=O)N2CCC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C66H112N2O2S2/c1-7-11-15-19-23-27-29-33-37-41-45-57(43-39-35-31-25-21-17-13-9-3)51-53-67-63-61(59-49-47-55(5)71-59)66(70)68(64(63)62(65(67)69)60-50-48-56(6)72-60)54-52-58(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-50,57-58H,7-46,51-54H2,1-6H3
InChIKeyNMSOAYPXIUSSDW-UHFFFAOYSA-N
XLogP21.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.77
LogP ≤ 521.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316307
1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316228
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
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)-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(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122231608
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
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
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-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58982896
4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 153316340
2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron
CID 160767384

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione?
The IUPAC name of 1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione (CID 153316252) is 1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione.
What is the SMILES notation for 1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione?
The canonical SMILES for 1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CCN1C(=O)C(c2ccc(C)s2)=C2C1=C(c1ccc(C)s1)C(=O)N2CCC(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione?
The InChIKey is NMSOAYPXIUSSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H112N2O2S2/c1-7-11-15-19-23-27-29-33-37-41-45-57(43-39-35-31-25-21-17-13-9-3)51-53-67-63-61(59-49-47-55(5)71-59)66(70)68(64(63)62(65(67)69)60-50-48-56(6)72-60)54-52-58(44-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-50,57-58H,7-46,51-54H2,1-6H3.
What are the key properties of 1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione?
1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione has a molecular weight of 1029.77 g/mol, XLogP of 21.93, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione is sourced from PubChem (CID 153316252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).