3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione

C80H124N2O4S2 — CID 123768063

IUPAC3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C(c2ccc(-c3cc4sc(C(C)(C)C)cc4s3)o2)=c2cc3c(cc21)=C(c1ccc(C(C)(C)C)o1)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C80H124N2O4S2/c1-11-15-19-23-27-31-33-37-41-45-49-61(47-43-39-35-29-25-21-17-13-3)59-81-65-56-64-66(55-63(65)75(77(81)83)68-52-51-67(85-68)70-57-71-72(87-70)58-74(88-71)80(8,9)10)82(78(84)76(64)69-53-54-73(86-69)79(5,6)7)60-62(48-44-40-36-30-26-22-18-14-4)50-46-42-38-34-32-28-24-20-16-12-2/h51-58,61-62H,11-50,59-60H2,1-10H3
InChIKeyPXOLXMMNYOESNL-UHFFFAOYSA-N
MW1242.02 g/mol
LogP24.42
Rot. Bonds47

About 3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione

3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione (PubChem CID 123768063) has the molecular formula C80H124N2O4S2 and a molecular weight of 1242.02 g/mol. Its IUPAC name is 3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione.

Molecular Properties

Compound Name3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione
PubChem CID123768063
Molecular FormulaC80H124N2O4S2
Molecular Weight1242.02 g/mol
Exact Mass1240.90
IUPAC Name3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C(c2ccc(-c3cc4sc(C(C)(C)C)cc4s3)o2)=c2cc3c(cc21)=C(c1ccc(C(C)(C)C)o1)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C80H124N2O4S2/c1-11-15-19-23-27-31-33-37-41-45-49-61(47-43-39-35-29-25-21-17-13-3)59-81-65-56-64-66(55-63(65)75(77(81)83)68-52-51-67(85-68)70-57-71-72(87-70)58-74(88-71)80(8,9)10)82(78(84)76(64)69-53-54-73(86-69)79(5,6)7)60-62(48-44-40-36-30-26-22-18-14-4)50-46-42-38-34-32-28-24-20-16-12-2/h51-58,61-62H,11-50,59-60H2,1-10H3
InChIKeyPXOLXMMNYOESNL-UHFFFAOYSA-N
XLogP24.42
TPSA66.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.02
LogP ≤ 524.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione?
The IUPAC name of 3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione (CID 123768063) is 3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione.
What is the SMILES notation for 3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione?
The canonical SMILES for 3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C(c2ccc(-c3cc4sc(C(C)(C)C)cc4s3)o2)=c2cc3c(cc21)=C(c1ccc(C(C)(C)C)o1)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione?
The InChIKey is PXOLXMMNYOESNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H124N2O4S2/c1-11-15-19-23-27-31-33-37-41-45-49-61(47-43-39-35-29-25-21-17-13-3)59-81-65-56-64-66(55-63(65)75(77(81)83)68-52-51-67(85-68)70-57-71-72(87-70)58-74(88-71)80(8,9)10)82(78(84)76(64)69-53-54-73(86-69)79(5,6)7)60-62(48-44-40-36-30-26-22-18-14-4)50-46-42-38-34-32-28-24-20-16-12-2/h51-58,61-62H,11-50,59-60H2,1-10H3.
What are the key properties of 3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione?
3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione has a molecular weight of 1242.02 g/mol, XLogP of 24.42, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione is sourced from PubChem (CID 123768063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).