2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

C66H72N2O2S6 — CID 87457380

IUPAC2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C5=C6C(=O)N(CCCCCC)C(c7ccc(-c8ccc(-c9ccc(-c%10ccc(CCCCCC)s%10)s9)s8)cc7)=C6C(=O)N5CCCCCC)cc4)s3)s2)s1
InChIInChI=1S/C66H72N2O2S6/c1-5-9-13-17-21-49-31-33-53(71-49)55-39-41-59(75-55)57-37-35-51(73-57)45-23-27-47(28-24-45)63-61-62(66(70)67(63)43-19-15-11-7-3)64(68(65(61)69)44-20-16-12-8-4)48-29-25-46(26-30-48)52-36-38-58(74-52)60-42-40-56(76-60)54-34-32-50(72-54)22-18-14-10-6-2/h23-42H,5-22,43-44H2,1-4H3
InChIKeyREQGXQHPPGXNRZ-UHFFFAOYSA-N
MW1117.72 g/mol
LogP21.27
Rot. Bonds28

About 2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 87457380) has the molecular formula C66H72N2O2S6 and a molecular weight of 1117.72 g/mol. Its IUPAC name is 2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID87457380
Molecular FormulaC66H72N2O2S6
Molecular Weight1117.72 g/mol
Exact Mass1116.39
IUPAC Name2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C5=C6C(=O)N(CCCCCC)C(c7ccc(-c8ccc(-c9ccc(-c%10ccc(CCCCCC)s%10)s9)s8)cc7)=C6C(=O)N5CCCCCC)cc4)s3)s2)s1
InChIInChI=1S/C66H72N2O2S6/c1-5-9-13-17-21-49-31-33-53(71-49)55-39-41-59(75-55)57-37-35-51(73-57)45-23-27-47(28-24-45)63-61-62(66(70)67(63)43-19-15-11-7-3)64(68(65(61)69)44-20-16-12-8-4)48-29-25-46(26-30-48)52-36-38-58(74-52)60-42-40-56(76-60)54-34-32-50(72-54)22-18-14-10-6-2/h23-42H,5-22,43-44H2,1-4H3
InChIKeyREQGXQHPPGXNRZ-UHFFFAOYSA-N
XLogP21.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.72
LogP ≤ 521.27
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 87457380) is 2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C5=C6C(=O)N(CCCCCC)C(c7ccc(-c8ccc(-c9ccc(-c%10ccc(CCCCCC)s%10)s9)s8)cc7)=C6C(=O)N5CCCCCC)cc4)s3)s2)s1.
What is the InChIKey of 2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is REQGXQHPPGXNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H72N2O2S6/c1-5-9-13-17-21-49-31-33-53(71-49)55-39-41-59(75-55)57-37-35-51(73-57)45-23-27-47(28-24-45)63-61-62(66(70)67(63)43-19-15-11-7-3)64(68(65(61)69)44-20-16-12-8-4)48-29-25-46(26-30-48)52-36-38-58(74-52)60-42-40-56(76-60)54-34-32-50(72-54)22-18-14-10-6-2/h23-42H,5-22,43-44H2,1-4H3.
What are the key properties of 2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1117.72 g/mol, XLogP of 21.27, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihexyl-1,4-bis[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 87457380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).