2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline

C44H48N2O6 — CID 11585664

IUPAC2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline
SMILESC=CCCCOc1cccc(OCCCC=C)c1Oc1ccc2ccc3ccc(Oc4c(OCCCC=C)cccc4OCCCC=C)nc3c2n1
InChIInChI=1S/C44H48N2O6/c1-5-9-13-29-47-35-19-17-20-36(48-30-14-10-6-2)43(35)51-39-27-25-33-23-24-34-26-28-40(46-42(34)41(33)45-39)52-44-37(49-31-15-11-7-3)21-18-22-38(44)50-32-16-12-8-4/h5-8,17-28H,1-4,9-16,29-32H2
InChIKeyNMHXIDGWDOJDLZ-UHFFFAOYSA-N
MW700.88 g/mol
LogP11.75
Rot. Bonds24

About 2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline

2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline (PubChem CID 11585664) has the molecular formula C44H48N2O6 and a molecular weight of 700.88 g/mol. Its IUPAC name is 2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline
PubChem CID11585664
Molecular FormulaC44H48N2O6
Molecular Weight700.88 g/mol
Exact Mass700.35
IUPAC Name2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline
SMILESC=CCCCOc1cccc(OCCCC=C)c1Oc1ccc2ccc3ccc(Oc4c(OCCCC=C)cccc4OCCCC=C)nc3c2n1
InChIInChI=1S/C44H48N2O6/c1-5-9-13-29-47-35-19-17-20-36(48-30-14-10-6-2)43(35)51-39-27-25-33-23-24-34-26-28-40(46-42(34)41(33)45-39)52-44-37(49-31-15-11-7-3)21-18-22-38(44)50-32-16-12-8-4/h5-8,17-28H,1-4,9-16,29-32H2
InChIKeyNMHXIDGWDOJDLZ-UHFFFAOYSA-N
XLogP11.75
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline?
The IUPAC name of 2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline (CID 11585664) is 2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline is C=CCCCOc1cccc(OCCCC=C)c1Oc1ccc2ccc3ccc(Oc4c(OCCCC=C)cccc4OCCCC=C)nc3c2n1.
What is the InChIKey of 2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline?
The InChIKey is NMHXIDGWDOJDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O6/c1-5-9-13-29-47-35-19-17-20-36(48-30-14-10-6-2)43(35)51-39-27-25-33-23-24-34-26-28-40(46-42(34)41(33)45-39)52-44-37(49-31-15-11-7-3)21-18-22-38(44)50-32-16-12-8-4/h5-8,17-28H,1-4,9-16,29-32H2.
What are the key properties of 2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline?
2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline has a molecular weight of 700.88 g/mol, XLogP of 11.75, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline is sourced from PubChem (CID 11585664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).