2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline

C36H38N8O6 — CID 102420715

IUPAC2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline
SMILES[N-]=[N+]=NCCOCCOCCOc1ccc(-c2ccc3ccc4ccc(-c5ccc(OCCOCCOCCN=[N+]=[N-])cc5)nc4c3n2)cc1
InChIInChI=1S/C36H38N8O6/c37-43-39-15-17-45-19-21-47-23-25-49-31-9-3-27(4-10-31)33-13-7-29-1-2-30-8-14-34(42-36(30)35(29)41-33)28-5-11-32(12-6-28)50-26-24-48-22-20-46-18-16-40-44-38/h1-14H,15-26H2
InChIKeyJJQZUDQCZSRHIC-UHFFFAOYSA-N
MW678.75 g/mol
LogP7.56
Rot. Bonds22

About 2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline

2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline (PubChem CID 102420715) has the molecular formula C36H38N8O6 and a molecular weight of 678.75 g/mol. Its IUPAC name is 2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline
PubChem CID102420715
Molecular FormulaC36H38N8O6
Molecular Weight678.75 g/mol
Exact Mass678.29
IUPAC Name2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline
SMILES[N-]=[N+]=NCCOCCOCCOc1ccc(-c2ccc3ccc4ccc(-c5ccc(OCCOCCOCCN=[N+]=[N-])cc5)nc4c3n2)cc1
InChIInChI=1S/C36H38N8O6/c37-43-39-15-17-45-19-21-47-23-25-49-31-9-3-27(4-10-31)33-13-7-29-1-2-30-8-14-34(42-36(30)35(29)41-33)28-5-11-32(12-6-28)50-26-24-48-22-20-46-18-16-40-44-38/h1-14H,15-26H2
InChIKeyJJQZUDQCZSRHIC-UHFFFAOYSA-N
XLogP7.56
TPSA178.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-Fluoro-2,3-bis{4-[2-(piperidin-1-yl)ethoxy]phenyl} quinoline
CID 52918170
4-[2-(4-Methylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline
CID 71734203
4-[2-(4-Benzylpiperazin-1-yl)ethoxy]-2-(4-propoxyphenyl)quinoline
CID 71734204
2-Phenyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinoxaline
CID 118726432
4-[2-[4-(3-Phenylquinoxalin-2-yl)phenoxy]ethyl]morpholine
CID 118726433
4-[3-[4-(2-Piperidin-1-ylethoxy)phenyl]quinoxalin-2-yl]phenol
CID 137007119
4-[2-(4-Benzylpiperazin-1-yl)ethoxy]-7-methoxy-2-(4-propoxyphenyl)quinoline
CID 145955275
3,6-Bis(2-(4-methylpiperazin-1-yl)ethoxy)acridine
CID 20553456
CU(Dap)2 chloride
CID 60144211
2-Ethoxy-7-(2-ethoxyquinolin-3-yl)-3-(2-ethoxyquinolin-7-yl)quinoline
CID 46193748
N,N-diethyl-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]quinolin-4-yl]oxyethanamine
CID 53316932
4-Phenyl-2-(4-phenylphenyl)-3-[4-(4-phenyl-2-quinolyl)phenoxy]quinoline
CID 57400340

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline?
The IUPAC name of 2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline (CID 102420715) is 2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline is [N-]=[N+]=NCCOCCOCCOc1ccc(-c2ccc3ccc4ccc(-c5ccc(OCCOCCOCCN=[N+]=[N-])cc5)nc4c3n2)cc1.
What is the InChIKey of 2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline?
The InChIKey is JJQZUDQCZSRHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O6/c37-43-39-15-17-45-19-21-47-23-25-49-31-9-3-27(4-10-31)33-13-7-29-1-2-30-8-14-34(42-36(30)35(29)41-33)28-5-11-32(12-6-28)50-26-24-48-22-20-46-18-16-40-44-38/h1-14H,15-26H2.
What are the key properties of 2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline?
2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline has a molecular weight of 678.75 g/mol, XLogP of 7.56, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 102420715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).