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

C42H50N2O6 — CID 23527514

IUPAC5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine
SMILESC=COCCCCCCOc1ccc(Cc2ccc3c(c2)C(C)c2cc(OCOc4ccc(OCCCCCCOC=C)cn4)ccc2-3)nc1
InChIInChI=1S/C42H50N2O6/c1-4-45-22-10-6-8-12-24-47-36-16-15-34(43-29-36)26-33-14-19-38-39-20-17-35(28-41(39)32(3)40(38)27-33)49-31-50-42-21-18-37(30-44-42)48-25-13-9-7-11-23-46-5-2/h4-5,14-21,27-30,32H,1-2,6-13,22-26,31H2,3H3
InChIKeyZDVGPXWBRWNAGQ-UHFFFAOYSA-N
MW678.87 g/mol
LogP9.81
Rot. Bonds24

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

5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine (PubChem CID 23527514) has the molecular formula C42H50N2O6 and a molecular weight of 678.87 g/mol. Its IUPAC name is 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine.

Molecular Properties

Compound Name5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine
PubChem CID23527514
Molecular FormulaC42H50N2O6
Molecular Weight678.87 g/mol
Exact Mass678.37
IUPAC Name5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine
SMILESC=COCCCCCCOc1ccc(Cc2ccc3c(c2)C(C)c2cc(OCOc4ccc(OCCCCCCOC=C)cn4)ccc2-3)nc1
InChIInChI=1S/C42H50N2O6/c1-4-45-22-10-6-8-12-24-47-36-16-15-34(43-29-36)26-33-14-19-38-39-20-17-35(28-41(39)32(3)40(38)27-33)49-31-50-42-21-18-37(30-44-42)48-25-13-9-7-11-23-46-5-2/h4-5,14-21,27-30,32H,1-2,6-13,22-26,31H2,3H3
InChIKeyZDVGPXWBRWNAGQ-UHFFFAOYSA-N
XLogP9.81
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 59.81
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-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine?
The IUPAC name of 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine (CID 23527514) is 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine.
What is the SMILES notation for 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine?
The canonical SMILES for 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine is C=COCCCCCCOc1ccc(Cc2ccc3c(c2)C(C)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-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine?
The InChIKey is ZDVGPXWBRWNAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O6/c1-4-45-22-10-6-8-12-24-47-36-16-15-34(43-29-36)26-33-14-19-38-39-20-17-35(28-41(39)32(3)40(38)27-33)49-31-50-42-21-18-37(30-44-42)48-25-13-9-7-11-23-46-5-2/h4-5,14-21,27-30,32H,1-2,6-13,22-26,31H2,3H3.
What are the key properties of 5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine?
5-(6-ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine has a molecular weight of 678.87 g/mol, XLogP of 9.81, 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-methyl-9H-fluoren-2-yl]oxymethoxy]pyridine is sourced from PubChem (CID 23527514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).