5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole

C60H76F2N2O6S4 — CID 153408882

IUPAC5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole
SMILESCCCC(CC)CCn1c2cc(-c3ccc(-c4ccc(CCOCCOCCOC)s4)s3)c(F)cc2c2c1c1cc(F)c(-c3ccc(-c4ccc(CCOCCOCCOC)s4)s3)cc1n2CCC(CC)CCC
InChIInChI=1S/C60H76F2N2O6S4/c1-7-11-41(9-3)21-25-63-51-39-45(53-17-19-57(73-53)55-15-13-43(71-55)23-27-67-33-35-69-31-29-65-5)49(61)37-47(51)60-59(63)48-38-50(62)46(40-52(48)64(60)26-22-42(10-4)12-8-2)54-18-20-58(74-54)56-16-14-44(72-56)24-28-68-34-36-70-32-30-66-6/h13-20,37-42H,7-12,21-36H2,1-6H3
InChIKeyCVQFJCJXVXWKEM-UHFFFAOYSA-N
MW1087.54 g/mol
LogP16.82
Rot. Bonds34

About 5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole

5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole (PubChem CID 153408882) has the molecular formula C60H76F2N2O6S4 and a molecular weight of 1087.54 g/mol. Its IUPAC name is 5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole.

Molecular Properties

Compound Name5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole
PubChem CID153408882
Molecular FormulaC60H76F2N2O6S4
Molecular Weight1087.54 g/mol
Exact Mass1086.46
IUPAC Name5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole
SMILESCCCC(CC)CCn1c2cc(-c3ccc(-c4ccc(CCOCCOCCOC)s4)s3)c(F)cc2c2c1c1cc(F)c(-c3ccc(-c4ccc(CCOCCOCCOC)s4)s3)cc1n2CCC(CC)CCC
InChIInChI=1S/C60H76F2N2O6S4/c1-7-11-41(9-3)21-25-63-51-39-45(53-17-19-57(73-53)55-15-13-43(71-55)23-27-67-33-35-69-31-29-65-5)49(61)37-47(51)60-59(63)48-38-50(62)46(40-52(48)64(60)26-22-42(10-4)12-8-2)54-18-20-58(74-54)56-16-14-44(72-56)24-28-68-34-36-70-32-30-66-6/h13-20,37-42H,7-12,21-36H2,1-6H3
InChIKeyCVQFJCJXVXWKEM-UHFFFAOYSA-N
XLogP16.82
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.54
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole?
The IUPAC name of 5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole (CID 153408882) is 5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole.
What is the SMILES notation for 5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole?
The canonical SMILES for 5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole is CCCC(CC)CCn1c2cc(-c3ccc(-c4ccc(CCOCCOCCOC)s4)s3)c(F)cc2c2c1c1cc(F)c(-c3ccc(-c4ccc(CCOCCOCCOC)s4)s3)cc1n2CCC(CC)CCC.
What is the InChIKey of 5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole?
The InChIKey is CVQFJCJXVXWKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76F2N2O6S4/c1-7-11-41(9-3)21-25-63-51-39-45(53-17-19-57(73-53)55-15-13-43(71-55)23-27-67-33-35-69-31-29-65-5)49(61)37-47(51)60-59(63)48-38-50(62)46(40-52(48)64(60)26-22-42(10-4)12-8-2)54-18-20-58(74-54)56-16-14-44(72-56)24-28-68-34-36-70-32-30-66-6/h13-20,37-42H,7-12,21-36H2,1-6H3.
What are the key properties of 5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole?
5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole has a molecular weight of 1087.54 g/mol, XLogP of 16.82, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(3-ethylhexyl)-3,8-difluoro-2,7-bis[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole is sourced from PubChem (CID 153408882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).