2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole

C74H104F2N2S4 — CID 163404662

About 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole

2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole (PubChem CID 163404662) has the molecular formula C74H104F2N2S4 and a molecular weight of 1187.92 g/mol. Its IUPAC name is 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole.

Molecular Properties

• Compound Name: 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole
• PubChem CID: 163404662
• Molecular Formula: C74H104F2N2S4
• Molecular Weight: 1187.92 g/mol
• Exact Mass: 1186.71
• IUPAC Name: 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole
• SMILES: CCCCCCn1c2cc(-c3cc(CC(CC)CCCC)c(-c4ccc(CC(CC)CCCC)s4)s3)c(F)cc2c2c1c1cc(F)c(-c3cc(CC(CC)CCCC)c(-c4ccc(CC(CC)CCCC)s4)s3)cc1n2CCCCCC
• InChI: InChI=1S/C74H104F2N2S4/c1-11-21-27-29-39-77-65-49-59(69-45-55(41-51(17-7)31-23-13-3)73(81-69)67-37-35-57(79-67)43-53(19-9)33-25-15-5)63(75)47-61(65)72-71(77)62-48-64(76)60(50-66(62)78(72)40-30-28-22-12-2)70-46-56(42-52(18-8)32-24-14-4)74(82-70)68-38-36-58(80-68)44-54(20-10)34-26-16-6/h35-38,45-54H,11-34,39-44H2,1-10H3
• InChIKey: YEZPMPAGEPHLLS-UHFFFAOYSA-N
• XLogP: 26.14
• TPSA: 9.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.92
LogP ≤ 5	26.14
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 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?

The IUPAC name of 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole (CID 163404662) is 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole.

What is the SMILES notation for 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?

The canonical SMILES for 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole is CCCCCCn1c2cc(-c3cc(CC(CC)CCCC)c(-c4ccc(CC(CC)CCCC)s4)s3)c(F)cc2c2c1c1cc(F)c(-c3cc(CC(CC)CCCC)c(-c4ccc(CC(CC)CCCC)s4)s3)cc1n2CCCCCC.

What is the InChIKey of 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?

The InChIKey is YEZPMPAGEPHLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H104F2N2S4/c1-11-21-27-29-39-77-65-49-59(69-45-55(41-51(17-7)31-23-13-3)73(81-69)67-37-35-57(79-67)43-53(19-9)33-25-15-5)63(75)47-61(65)72-71(77)62-48-64(76)60(50-66(62)78(72)40-30-28-22-12-2)70-46-56(42-52(18-8)32-24-14-4)74(82-70)68-38-36-58(80-68)44-54(20-10)34-26-16-6/h35-38,45-54H,11-34,39-44H2,1-10H3.

What are the key properties of 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?

2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole has a molecular weight of 1187.92 g/mol, XLogP of 26.14, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis[4-(2-ethylhexyl)-5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole is sourced from PubChem (CID 163404662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).