2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline

C39H46N2O6 — CID 58954181

IUPAC2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline
SMILESCc1ccc(OCCOCCOCCCCOCCCOCCOc2ccc(-c3ccc4ccc5ccc(C)nc5c4n3)cc2)cc1
InChIInChI=1S/C39H46N2O6/c1-30-6-15-35(16-7-30)46-29-27-45-25-24-43-21-4-3-20-42-22-5-23-44-26-28-47-36-17-12-32(13-18-36)37-19-14-34-11-10-33-9-8-31(2)40-38(33)39(34)41-37/h6-19H,3-5,20-29H2,1-2H3
InChIKeyDLCORPWXQOIVGY-UHFFFAOYSA-N
MW638.81 g/mol
LogP7.76
Rot. Bonds21

About 2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline

2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline (PubChem CID 58954181) has the molecular formula C39H46N2O6 and a molecular weight of 638.81 g/mol. Its IUPAC name is 2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline
PubChem CID58954181
Molecular FormulaC39H46N2O6
Molecular Weight638.81 g/mol
Exact Mass638.34
IUPAC Name2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline
SMILESCc1ccc(OCCOCCOCCCCOCCCOCCOc2ccc(-c3ccc4ccc5ccc(C)nc5c4n3)cc2)cc1
InChIInChI=1S/C39H46N2O6/c1-30-6-15-35(16-7-30)46-29-27-45-25-24-43-21-4-3-20-42-22-5-23-44-26-28-47-36-17-12-32(13-18-36)37-19-14-34-11-10-33-9-8-31(2)40-38(33)39(34)41-37/h6-19H,3-5,20-29H2,1-2H3
InChIKeyDLCORPWXQOIVGY-UHFFFAOYSA-N
XLogP7.76
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol
CID 102331818
4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol
CID 100930714
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
2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 59010507
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline
CID 10865412
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
2,9-bis(4-methylphenyl)-1,10-phenanthroline;carbanide;ethane;tungsten(2+)
CID 159989944
1-methyl-4-[2-(2-propoxyethoxy)ethoxy]benzene
CID 58462382
5-methyl-2-(4-pentoxyphenyl)pyridine
CID 96893655

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline (CID 58954181) is 2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline is Cc1ccc(OCCOCCOCCCCOCCCOCCOc2ccc(-c3ccc4ccc5ccc(C)nc5c4n3)cc2)cc1.
What is the InChIKey of 2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline?
The InChIKey is DLCORPWXQOIVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O6/c1-30-6-15-35(16-7-30)46-29-27-45-25-24-43-21-4-3-20-42-22-5-23-44-26-28-47-36-17-12-32(13-18-36)37-19-14-34-11-10-33-9-8-31(2)40-38(33)39(34)41-37/h6-19H,3-5,20-29H2,1-2H3.
What are the key properties of 2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline?
2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline has a molecular weight of 638.81 g/mol, XLogP of 7.76, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 58954181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).