7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine

C61H81N5OS3 — CID 88853526

IUPAC7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine
SMILESCCCCCCCCc1cc(-c2c3nsnc3c(-c3cc(CCCCCCCC)c(-c4cnc5c(c4)oc4cc(C)ccc45)s3)c3nc(CCCCCCCC)c(CCCCCCCC)nc23)sc1C
InChIInChI=1S/C61H81N5OS3/c1-7-11-15-19-23-27-31-44-39-52(68-43(44)6)54-57-58(64-49(34-30-26-22-18-14-10-4)48(63-57)33-29-25-21-17-13-9-3)55(60-59(54)65-70-66-60)53-40-45(32-28-24-20-16-12-8-2)61(69-53)46-38-51-56(62-41-46)47-36-35-42(5)37-50(47)67-51/h35-41H,7-34H2,1-6H3
InChIKeyBIQSTVPEHUXCIO-UHFFFAOYSA-N
MW996.55 g/mol
LogP20.28
Rot. Bonds31

About 7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine

7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 88853526) has the molecular formula C61H81N5OS3 and a molecular weight of 996.55 g/mol. Its IUPAC name is 7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine
PubChem CID88853526
Molecular FormulaC61H81N5OS3
Molecular Weight996.55 g/mol
Exact Mass995.56
IUPAC Name7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine
SMILESCCCCCCCCc1cc(-c2c3nsnc3c(-c3cc(CCCCCCCC)c(-c4cnc5c(c4)oc4cc(C)ccc45)s3)c3nc(CCCCCCCC)c(CCCCCCCC)nc23)sc1C
InChIInChI=1S/C61H81N5OS3/c1-7-11-15-19-23-27-31-44-39-52(68-43(44)6)54-57-58(64-49(34-30-26-22-18-14-10-4)48(63-57)33-29-25-21-17-13-9-3)55(60-59(54)65-70-66-60)53-40-45(32-28-24-20-16-12-8-2)61(69-53)46-38-51-56(62-41-46)47-36-35-42(5)37-50(47)67-51/h35-41H,7-34H2,1-6H3
InChIKeyBIQSTVPEHUXCIO-UHFFFAOYSA-N
XLogP20.28
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.55
LogP ≤ 520.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine (CID 88853526) is 7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine is CCCCCCCCc1cc(-c2c3nsnc3c(-c3cc(CCCCCCCC)c(-c4cnc5c(c4)oc4cc(C)ccc45)s3)c3nc(CCCCCCCC)c(CCCCCCCC)nc23)sc1C.
What is the InChIKey of 7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine?
The InChIKey is BIQSTVPEHUXCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H81N5OS3/c1-7-11-15-19-23-27-31-44-39-52(68-43(44)6)54-57-58(64-49(34-30-26-22-18-14-10-4)48(63-57)33-29-25-21-17-13-9-3)55(60-59(54)65-70-66-60)53-40-45(32-28-24-20-16-12-8-2)61(69-53)46-38-51-56(62-41-46)47-36-35-42(5)37-50(47)67-51/h35-41H,7-34H2,1-6H3.
What are the key properties of 7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine?
7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 996.55 g/mol, XLogP of 20.28, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[5-[9-(5-methyl-4-octylthiophen-2-yl)-6,7-dioctyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]-3-octylthiophen-2-yl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 88853526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).