ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione

C71H100N2O2S4 — CID 144623117

About ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione

ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione (PubChem CID 144623117) has the molecular formula C71H100N2O2S4 and a molecular weight of 1141.86 g/mol. Its IUPAC name is ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione.

Molecular Properties

• Compound Name: ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione
• PubChem CID: 144623117
• Molecular Formula: C71H100N2O2S4
• Molecular Weight: 1141.86 g/mol
• Exact Mass: 1140.67
• IUPAC Name: ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione
• SMILES: CC.CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C(c2ccc(-c3cccs3)s2)=c2ccc3c4c(ccc3c21)=C(c1ccc(-c2cccs2)s1)C(=O)N4CC(CCCCCCCC)CCCCCCCCC
• InChI: InChI=1S/C69H94N2O2S4.C2H6/c1-5-9-13-17-21-23-27-31-37-53(35-29-25-20-16-12-8-4)51-71-67-55-41-42-56-64(62-46-44-60(76-62)58-38-32-48-74-58)68(72)70(50-52(34-28-24-19-15-11-7-3)36-30-26-22-18-14-10-6-2)66(56)54(55)40-43-57(67)65(69(71)73)63-47-45-61(77-63)59-39-33-49-75-59;1-2/h32-33,38-49,52-53H,5-31,34-37,50-51H2,1-4H3;1-2H3
• InChIKey: APUPJLOOAXHIEV-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.86
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione?

The IUPAC name of ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione (CID 144623117) is ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione.

What is the SMILES notation for ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione?

The canonical SMILES for ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione is CC.CCCCCCCCCCC(CCCCCCCC)CN1C(=O)C(c2ccc(-c3cccs3)s2)=c2ccc3c4c(ccc3c21)=C(c1ccc(-c2cccs2)s1)C(=O)N4CC(CCCCCCCC)CCCCCCCCC.

What is the InChIKey of ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione?

The InChIKey is APUPJLOOAXHIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H94N2O2S4.C2H6/c1-5-9-13-17-21-23-27-31-37-53(35-29-25-20-16-12-8-4)51-71-67-55-41-42-56-64(62-46-44-60(76-62)58-38-32-48-74-58)68(72)70(50-52(34-28-24-19-15-11-7-3)36-30-26-22-18-14-10-6-2)66(56)54(55)40-43-57(67)65(69(71)73)63-47-45-61(77-63)59-39-33-49-75-59;1-2/h32-33,38-49,52-53H,5-31,34-37,50-51H2,1-4H3;1-2H3.

What are the key properties of ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione?

ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione has a molecular weight of 1141.86 g/mol, XLogP of 21.94, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione is sourced from PubChem (CID 144623117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).