2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline

C44H48N2O7 — CID 58954213

IUPAC2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline
SMILESCc1ccc(OCCOCCOCCOCCOCCOCCOc2ccc(-c3ccc4ccc5cc(-c6cccc(C)c6)cnc5c4n3)cc2)cc1
InChIInChI=1S/C44H48N2O7/c1-33-6-13-40(14-7-33)52-28-26-50-24-22-48-20-18-47-19-21-49-23-25-51-27-29-53-41-15-10-35(11-16-41)42-17-12-36-8-9-38-31-39(32-45-43(38)44(36)46-42)37-5-3-4-34(2)30-37/h3-17,30-32H,18-29H2,1-2H3
InChIKeyNAPNAJJQZGWSOR-UHFFFAOYSA-N
MW716.87 g/mol
LogP8.27
Rot. Bonds22

About 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline

2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline (PubChem CID 58954213) has the molecular formula C44H48N2O7 and a molecular weight of 716.87 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline
PubChem CID58954213
Molecular FormulaC44H48N2O7
Molecular Weight716.87 g/mol
Exact Mass716.35
IUPAC Name2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline
SMILESCc1ccc(OCCOCCOCCOCCOCCOCCOc2ccc(-c3ccc4ccc5cc(-c6cccc(C)c6)cnc5c4n3)cc2)cc1
InChIInChI=1S/C44H48N2O7/c1-33-6-13-40(14-7-33)52-28-26-50-24-22-48-20-18-47-19-21-49-23-25-51-27-29-53-41-15-10-35(11-16-41)42-17-12-36-8-9-38-31-39(32-45-43(38)44(36)46-42)37-5-3-4-34(2)30-37/h3-17,30-32H,18-29H2,1-2H3
InChIKeyNAPNAJJQZGWSOR-UHFFFAOYSA-N
XLogP8.27
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline?
The IUPAC name of 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline (CID 58954213) is 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline is Cc1ccc(OCCOCCOCCOCCOCCOCCOc2ccc(-c3ccc4ccc5cc(-c6cccc(C)c6)cnc5c4n3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline?
The InChIKey is NAPNAJJQZGWSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O7/c1-33-6-13-40(14-7-33)52-28-26-50-24-22-48-20-18-47-19-21-49-23-25-51-27-29-53-41-15-10-35(11-16-41)42-17-12-36-8-9-38-31-39(32-45-43(38)44(36)46-42)37-5-3-4-34(2)30-37/h3-17,30-32H,18-29H2,1-2H3.
What are the key properties of 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline?
2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline has a molecular weight of 716.87 g/mol, XLogP of 8.27, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 58954213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).