5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine

C41H46F2N2O6 — CID 23527515

IUPAC5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine
SMILESC=COCCCCCCOc1ccc(Cc2ccc3c(c2)C(F)(F)c2cc(OCOc4ccc(OCCCCCCOC=C)cn4)ccc2-3)nc1
InChIInChI=1S/C41H46F2N2O6/c1-3-46-21-9-5-7-11-23-48-34-15-14-32(44-28-34)25-31-13-18-36-37-19-16-33(27-39(37)41(42,43)38(36)26-31)50-30-51-40-20-17-35(29-45-40)49-24-12-8-6-10-22-47-4-2/h3-4,13-20,26-29H,1-2,5-12,21-25,30H2
InChIKeyYHLJWYDUIVADGQ-UHFFFAOYSA-N
MW700.82 g/mol
LogP9.80
Rot. Bonds24

About 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine

5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine (PubChem CID 23527515) has the molecular formula C41H46F2N2O6 and a molecular weight of 700.82 g/mol. Its IUPAC name is 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine.

Molecular Properties

Compound Name5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine
PubChem CID23527515
Molecular FormulaC41H46F2N2O6
Molecular Weight700.82 g/mol
Exact Mass700.33
IUPAC Name5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine
SMILESC=COCCCCCCOc1ccc(Cc2ccc3c(c2)C(F)(F)c2cc(OCOc4ccc(OCCCCCCOC=C)cn4)ccc2-3)nc1
InChIInChI=1S/C41H46F2N2O6/c1-3-46-21-9-5-7-11-23-48-34-15-14-32(44-28-34)25-31-13-18-36-37-19-16-33(27-39(37)41(42,43)38(36)26-31)50-30-51-40-20-17-35(29-45-40)49-24-12-8-6-10-22-47-4-2/h3-4,13-20,26-29H,1-2,5-12,21-25,30H2
InChIKeyYHLJWYDUIVADGQ-UHFFFAOYSA-N
XLogP9.80
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.82
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine?
The IUPAC name of 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine (CID 23527515) is 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine.
What is the SMILES notation for 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine?
The canonical SMILES for 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine is C=COCCCCCCOc1ccc(Cc2ccc3c(c2)C(F)(F)c2cc(OCOc4ccc(OCCCCCCOC=C)cn4)ccc2-3)nc1.
What is the InChIKey of 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine?
The InChIKey is YHLJWYDUIVADGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F2N2O6/c1-3-46-21-9-5-7-11-23-48-34-15-14-32(44-28-34)25-31-13-18-36-37-19-16-33(27-39(37)41(42,43)38(36)26-31)50-30-51-40-20-17-35(29-45-40)49-24-12-8-6-10-22-47-4-2/h3-4,13-20,26-29H,1-2,5-12,21-25,30H2.
What are the key properties of 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine?
5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine has a molecular weight of 700.82 g/mol, XLogP of 9.80, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine is sourced from PubChem (CID 23527515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).