2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione

C38H52N2O2S2 — CID 122663863

IUPAC2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione
SMILESC/C=C/c1sc(-c2nc3c(=O)c(-c4cc(CCCCCCCCCC)c(C)s4)nc=3c2=O)cc1CCCCCCCCCC
InChIInChI=1S/C38H52N2O2S2/c1-5-8-10-12-14-16-18-20-23-28-25-31(43-27(28)4)33-37(41)35-36(39-33)38(42)34(40-35)32-26-29(30(44-32)22-7-3)24-21-19-17-15-13-11-9-6-2/h7,22,25-26H,5-6,8-21,23-24H2,1-4H3/b22-7+
InChIKeyNCDMAVKBKBFURZ-QPJQQBGISA-N
MW632.98 g/mol
LogP10.96
Rot. Bonds21

About 2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione

2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione (PubChem CID 122663863) has the molecular formula C38H52N2O2S2 and a molecular weight of 632.98 g/mol. Its IUPAC name is 2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione.

Molecular Properties

Compound Name2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione
PubChem CID122663863
Molecular FormulaC38H52N2O2S2
Molecular Weight632.98 g/mol
Exact Mass632.35
IUPAC Name2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione
SMILESC/C=C/c1sc(-c2nc3c(=O)c(-c4cc(CCCCCCCCCC)c(C)s4)nc=3c2=O)cc1CCCCCCCCCC
InChIInChI=1S/C38H52N2O2S2/c1-5-8-10-12-14-16-18-20-23-28-25-31(43-27(28)4)33-37(41)35-36(39-33)38(42)34(40-35)32-26-29(30(44-32)22-7-3)24-21-19-17-15-13-11-9-6-2/h7,22,25-26H,5-6,8-21,23-24H2,1-4H3/b22-7+
InChIKeyNCDMAVKBKBFURZ-QPJQQBGISA-N
XLogP10.96
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.98
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione
CID 122663866
3-dodecyl-2-[(E)-2-[3-dodecyl-5-[3-dodecyl-5-[5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-5-methylthiophene
CID 88869859
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839
5-bromo-3-hexyl-2-methylthiophene
CID 58352067
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
2-[5-[4-(2-aminoethyl)-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-2-methylthiophen-3-yl]ethyl formate
CID 121369348
3-bromo-4-decyl-2,5-bis[(E)-prop-1-enyl]thiophene
CID 177415002
2-(4,5-dimethylthiophen-2-yl)-3-hexyl-5-methylthiophene
CID 23398510
5-(2,4-dimethoxyphenyl)-3-hexyl-2-methylthiophene
CID 134999835
2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene
CID 58730139
4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 118438492
3-dodecyl-2-[4-dodecyl-5-[(E)-2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]ethenyl]thiophen-2-yl]-5-methylsulfanylthiophene
CID 166067903

Frequently Asked Questions

What is the IUPAC name of 2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione?
The IUPAC name of 2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione (CID 122663863) is 2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione.
What is the SMILES notation for 2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione?
The canonical SMILES for 2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione is C/C=C/c1sc(-c2nc3c(=O)c(-c4cc(CCCCCCCCCC)c(C)s4)nc=3c2=O)cc1CCCCCCCCCC.
What is the InChIKey of 2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione?
The InChIKey is NCDMAVKBKBFURZ-QPJQQBGISA-N. The full InChI is InChI=1S/C38H52N2O2S2/c1-5-8-10-12-14-16-18-20-23-28-25-31(43-27(28)4)33-37(41)35-36(39-33)38(42)34(40-35)32-26-29(30(44-32)22-7-3)24-21-19-17-15-13-11-9-6-2/h7,22,25-26H,5-6,8-21,23-24H2,1-4H3/b22-7+.
What are the key properties of 2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione?
2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione has a molecular weight of 632.98 g/mol, XLogP of 10.96, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decyl-5-methylthiophen-2-yl)-5-[4-decyl-5-[(E)-prop-1-enyl]thiophen-2-yl]pyrrolo[3,2-b]pyrrole-3,6-dione is sourced from PubChem (CID 122663863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).