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

C54H64F2N2O7S4 — CID 153408894

IUPAC3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole
SMILESCCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCOCCOCCOC)s7)s6)cc5n3CCOCCOC)n4CCOCCOC)s2)s1
InChIInChI=1S/C54H64F2N2O7S4/c1-5-6-7-8-9-10-37-11-13-49(66-37)51-17-15-47(68-51)39-35-45-41(33-43(39)55)53-54(57(45)20-23-63-28-25-59-2)42-34-44(56)40(36-46(42)58(53)21-24-64-29-26-60-3)48-16-18-52(69-48)50-14-12-38(67-50)19-22-62-31-32-65-30-27-61-4/h11-18,33-36H,5-10,19-32H2,1-4H3
InChIKeyDHDBHVOHGAGYGX-UHFFFAOYSA-N
MW1019.38 g/mol
LogP14.00
Rot. Bonds31

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

3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole (PubChem CID 153408894) has the molecular formula C54H64F2N2O7S4 and a molecular weight of 1019.38 g/mol. Its IUPAC name is 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole.

Molecular Properties

Compound Name3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole
PubChem CID153408894
Molecular FormulaC54H64F2N2O7S4
Molecular Weight1019.38 g/mol
Exact Mass1018.36
IUPAC Name3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole
SMILESCCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCOCCOCCOC)s7)s6)cc5n3CCOCCOC)n4CCOCCOC)s2)s1
InChIInChI=1S/C54H64F2N2O7S4/c1-5-6-7-8-9-10-37-11-13-49(66-37)51-17-15-47(68-51)39-35-45-41(33-43(39)55)53-54(57(45)20-23-63-28-25-59-2)42-34-44(56)40(36-46(42)58(53)21-24-64-29-26-60-3)48-16-18-52(69-48)50-14-12-38(67-50)19-22-62-31-32-65-30-27-61-4/h11-18,33-36H,5-10,19-32H2,1-4H3
InChIKeyDHDBHVOHGAGYGX-UHFFFAOYSA-N
XLogP14.00
TPSA74.47 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.38
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]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]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole?
The IUPAC name of 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole (CID 153408894) is 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole.
What is the SMILES notation for 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole?
The canonical SMILES for 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole is CCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCOCCOCCOC)s7)s6)cc5n3CCOCCOC)n4CCOCCOC)s2)s1.
What is the InChIKey of 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole?
The InChIKey is DHDBHVOHGAGYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64F2N2O7S4/c1-5-6-7-8-9-10-37-11-13-49(66-37)51-17-15-47(68-51)39-35-45-41(33-43(39)55)53-54(57(45)20-23-63-28-25-59-2)42-34-44(56)40(36-46(42)58(53)21-24-64-29-26-60-3)48-16-18-52(69-48)50-14-12-38(67-50)19-22-62-31-32-65-30-27-61-4/h11-18,33-36H,5-10,19-32H2,1-4H3.
What are the key properties of 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole?
3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole has a molecular weight of 1019.38 g/mol, XLogP of 14.00, 31 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-difluoro-7-[5-(5-heptylthiophen-2-yl)thiophen-2-yl]-2-[5-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophen-2-yl]thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole is sourced from PubChem (CID 153408894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).