2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran

C36H32O7 — CID 90250758

IUPAC2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran
SMILESCCCCCCCCc1cc(-c2ccc(-c3ccc(-c4ccco4)o3)o2)oc1-c1ccc(-c2ccc(-c3ccco3)o2)o1
InChIInChI=1S/C36H32O7/c1-2-3-4-5-6-7-10-24-23-35(33-18-17-30(41-33)29-15-13-27(39-29)25-11-8-21-37-25)43-36(24)34-20-19-32(42-34)31-16-14-28(40-31)26-12-9-22-38-26/h8-9,11-23H,2-7,10H2,1H3
InChIKeyCLGUEHYLSNHAPJ-UHFFFAOYSA-N
MW576.65 g/mol
LogP11.74
Rot. Bonds13

About 2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran

2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran (PubChem CID 90250758) has the molecular formula C36H32O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is 2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran.

Molecular Properties

Compound Name2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran
PubChem CID90250758
Molecular FormulaC36H32O7
Molecular Weight576.65 g/mol
Exact Mass576.21
IUPAC Name2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran
SMILESCCCCCCCCc1cc(-c2ccc(-c3ccc(-c4ccco4)o3)o2)oc1-c1ccc(-c2ccc(-c3ccco3)o2)o1
InChIInChI=1S/C36H32O7/c1-2-3-4-5-6-7-10-24-23-35(33-18-17-30(41-33)29-15-13-27(39-29)25-11-8-21-37-25)43-36(24)34-20-19-32(42-34)31-16-14-28(40-31)26-12-9-22-38-26/h8-9,11-23H,2-7,10H2,1H3
InChIKeyCLGUEHYLSNHAPJ-UHFFFAOYSA-N
XLogP11.74
TPSA91.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-hexylfuran;2,5-bis[5-(furan-2-yl)furan-2-yl]-3-octylfuran
CID 158695408
5-[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-2-[5-[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-hexylfuran-2-yl]-3-hexylfuran
CID 102128857
3-hexyl-5-(4-methylphenyl)-2-phenylfuran
CID 102103698
3-dodecylfuran-2-carbaldehyde
CID 54442257
2-(furan-2-yl)-4-(3-hexylthiophen-2-yl)pyridine
CID 140687475
(3-heptylfuran-2-yl)phosphane
CID 21095511
3-hexyl-5-(3-hexylfuran-2-yl)furan-2-carboxylic acid
CID 135215235
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran?
The IUPAC name of 2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran (CID 90250758) is 2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran.
What is the SMILES notation for 2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran?
The canonical SMILES for 2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran is CCCCCCCCc1cc(-c2ccc(-c3ccc(-c4ccco4)o3)o2)oc1-c1ccc(-c2ccc(-c3ccco3)o2)o1.
What is the InChIKey of 2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran?
The InChIKey is CLGUEHYLSNHAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O7/c1-2-3-4-5-6-7-10-24-23-35(33-18-17-30(41-33)29-15-13-27(39-29)25-11-8-21-37-25)43-36(24)34-20-19-32(42-34)31-16-14-28(40-31)26-12-9-22-38-26/h8-9,11-23H,2-7,10H2,1H3.
What are the key properties of 2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran?
2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran has a molecular weight of 576.65 g/mol, XLogP of 11.74, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]-3-octylfuran is sourced from PubChem (CID 90250758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).