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

C70H106N2O2S4 — CID 89495674

IUPAC1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C(c2cc3sccc3s2)=c2cc3c(cc21)=C(c1cc2sccc2s1)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C70H106N2O2S4/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-71-59-49-58-60(50-57(59)67(69(71)73)65-51-63-61(77-65)45-47-75-63)72(70(74)68(58)66-52-64-62(78-66)46-48-76-64)54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3
InChIKeyKQOZTSNQQVITFS-UHFFFAOYSA-N
MW1135.90 g/mol
LogP22.25
Rot. Bonds46

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

1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione (PubChem CID 89495674) has the molecular formula C70H106N2O2S4 and a molecular weight of 1135.90 g/mol. Its IUPAC name is 1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione.

Molecular Properties

Compound Name1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione
PubChem CID89495674
Molecular FormulaC70H106N2O2S4
Molecular Weight1135.90 g/mol
Exact Mass1134.71
IUPAC Name1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C(c2cc3sccc3s2)=c2cc3c(cc21)=C(c1cc2sccc2s1)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C70H106N2O2S4/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-71-59-49-58-60(50-57(59)67(69(71)73)65-51-63-61(77-65)45-47-75-63)72(70(74)68(58)66-52-64-62(78-66)46-48-76-64)54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3
InChIKeyKQOZTSNQQVITFS-UHFFFAOYSA-N
XLogP22.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.90
LogP ≤ 522.25
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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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione?
The IUPAC name of 1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione (CID 89495674) is 1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione.
What is the SMILES notation for 1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione?
The canonical SMILES for 1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C(c2cc3sccc3s2)=c2cc3c(cc21)=C(c1cc2sccc2s1)C(=O)N3CC(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione?
The InChIKey is KQOZTSNQQVITFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H106N2O2S4/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-71-59-49-58-60(50-57(59)67(69(71)73)65-51-63-61(77-65)45-47-75-63)72(70(74)68(58)66-52-64-62(78-66)46-48-76-64)54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3.
What are the key properties of 1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione?
1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione has a molecular weight of 1135.90 g/mol, XLogP of 22.25, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-decyltetradecyl)-3,7-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[2,3-f]indole-2,6-dione is sourced from PubChem (CID 89495674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).