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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Related Compounds

CID 172444886
CID 172444886
CID 172453714
CID 172453714
CID 19387556
CID 19387556
CID 23527535
CID 23527535
CID 54278905
CID 54278905
CID 57024781
CID 57024781
CID 57307302
CID 57307302
CID 57923830
CID 57923830
CID 58953230
CID 58953230
CID 59768879
CID 59768879
CID 70338997
CID 70338997
CID 70339313
CID 70339313

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).