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

C58H72F2N2O9S4 — CID 153408879

IUPAC3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole
SMILESCCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCOCCOCCOC)s7)s6)cc5n3CCOCCOCCOC)n4CCOCCOCCOC)s2)s1
InChIInChI=1S/C58H72F2N2O9S4/c1-5-6-7-8-9-10-41-11-13-53(72-41)55-17-15-51(74-55)43-39-49-45(37-47(43)59)57-58(61(49)20-23-67-32-35-70-29-26-64-3)46-38-48(60)44(40-50(46)62(57)21-24-68-33-36-71-30-27-65-4)52-16-18-56(75-52)54-14-12-42(73-54)19-22-66-31-34-69-28-25-63-2/h11-18,37-40H,5-10,19-36H2,1-4H3
InChIKeyGPAQUBDYQRQURJ-UHFFFAOYSA-N
MW1107.48 g/mol
LogP14.04
Rot. Bonds37

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

3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole (PubChem CID 153408879) has the molecular formula C58H72F2N2O9S4 and a molecular weight of 1107.48 g/mol. Its IUPAC name is 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole.

Molecular Properties

Compound Name3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole
PubChem CID153408879
Molecular FormulaC58H72F2N2O9S4
Molecular Weight1107.48 g/mol
Exact Mass1106.41
IUPAC Name3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole
SMILESCCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCOCCOCCOC)s7)s6)cc5n3CCOCCOCCOC)n4CCOCCOCCOC)s2)s1
InChIInChI=1S/C58H72F2N2O9S4/c1-5-6-7-8-9-10-41-11-13-53(72-41)55-17-15-51(74-55)43-39-49-45(37-47(43)59)57-58(61(49)20-23-67-32-35-70-29-26-64-3)46-38-48(60)44(40-50(46)62(57)21-24-68-33-36-71-30-27-65-4)52-16-18-56(75-52)54-14-12-42(73-54)19-22-66-31-34-69-28-25-63-2/h11-18,37-40H,5-10,19-36H2,1-4H3
InChIKeyGPAQUBDYQRQURJ-UHFFFAOYSA-N
XLogP14.04
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.48
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[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 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole?
The IUPAC name of 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole (CID 153408879) is 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[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 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole?
The canonical SMILES for 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole is CCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCOCCOCCOC)s7)s6)cc5n3CCOCCOCCOC)n4CCOCCOCCOC)s2)s1.
What is the InChIKey of 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole?
The InChIKey is GPAQUBDYQRQURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72F2N2O9S4/c1-5-6-7-8-9-10-41-11-13-53(72-41)55-17-15-51(74-55)43-39-49-45(37-47(43)59)57-58(61(49)20-23-67-32-35-70-29-26-64-3)46-38-48(60)44(40-50(46)62(57)21-24-68-33-36-71-30-27-65-4)52-16-18-56(75-52)54-14-12-42(73-54)19-22-66-31-34-69-28-25-63-2/h11-18,37-40H,5-10,19-36H2,1-4H3.
What are the key properties of 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole?
3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole has a molecular weight of 1107.48 g/mol, XLogP of 14.04, 37 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]indole is sourced from PubChem (CID 153408879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).