11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline

C50H48N8O2 — CID 139087497

IUPAC11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline
SMILESCCCCCCOc1ccc(-c2nnc3ccc4ccc5cccnc5c4n23)cc1.CCCCCCOc1ccc(-c2nnc3ccc4ccc5cccnc5c4n23)cc1
InChIInChI=1S/2C25H24N4O/c2*1-2-3-4-5-17-30-21-13-10-20(11-14-21)25-28-27-22-15-12-19-9-8-18-7-6-16-26-23(18)24(19)29(22)25/h2*6-16H,2-5,17H2,1H3
InChIKeyATNHHLXSNCLOBX-UHFFFAOYSA-N
MW792.99 g/mol
LogP12.11
Rot. Bonds14

About 11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline

11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline (PubChem CID 139087497) has the molecular formula C50H48N8O2 and a molecular weight of 792.99 g/mol. Its IUPAC name is 11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline.

Molecular Properties

Compound Name11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline
PubChem CID139087497
Molecular FormulaC50H48N8O2
Molecular Weight792.99 g/mol
Exact Mass792.39
IUPAC Name11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline
SMILESCCCCCCOc1ccc(-c2nnc3ccc4ccc5cccnc5c4n23)cc1.CCCCCCOc1ccc(-c2nnc3ccc4ccc5cccnc5c4n23)cc1
InChIInChI=1S/2C25H24N4O/c2*1-2-3-4-5-17-30-21-13-10-20(11-14-21)25-28-27-22-15-12-19-9-8-18-7-6-16-26-23(18)24(19)29(22)25/h2*6-16H,2-5,17H2,1H3
InChIKeyATNHHLXSNCLOBX-UHFFFAOYSA-N
XLogP12.11
TPSA104.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

4-(2-(4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 50997748
1-(5-Butoxypyridin-3-Yl)-4-Methyl-8-(Morpholin-4-Ylmethyl)[1,2,4]triazolo[4,3-A]quinoxaline
CID 71153408
4-(6-(4-(2-(4-Methylpiperazin-1-yl)ethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223241
3-(6-Quinolylmethyl)-6-(4-benzyloxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57405872
4-[[4-Methyl-1-(5-propoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholine
CID 71153417
N,N-dimethyl-3-[[5-[1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-2-pyridinyl]oxy]propan-1-amine
CID 135218536
4-(5-(4-(1H-Tetrazol-5-yl)phenyl)-2-((quinolin-2-yloxy)methyl)imidazo[1,2-a]pyrazin-8-yl)morpholine
CID 86345642
4-(5-(4-(2-(2-Methoxyethoxy)ethoxy)phenyl)-2-(2-(quinolin-2-yl)ethyl)imidazo[1,2-a]pyrazin-8-yl)morpholine
CID 86345854
4-(5-(6-(1H-Tetrazol-5-yl)pyridin-3-yl)-2-((quinolin-2-yloxy)methyl)imidazo[1,2-a]pyrazin-8-yl)morpholine
CID 86345940
2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine
CID 155531935
4-[(6-Imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline
CID 57691014
7-methoxy-4-((6-(1-methyl-1H-1,2,3-triazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methoxy)quinoline
CID 57691103

Frequently Asked Questions

What is the IUPAC name of 11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline?
The IUPAC name of 11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline (CID 139087497) is 11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline.
What is the SMILES notation for 11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline?
The canonical SMILES for 11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline is CCCCCCOc1ccc(-c2nnc3ccc4ccc5cccnc5c4n23)cc1.CCCCCCOc1ccc(-c2nnc3ccc4ccc5cccnc5c4n23)cc1.
What is the InChIKey of 11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline?
The InChIKey is ATNHHLXSNCLOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H24N4O/c2*1-2-3-4-5-17-30-21-13-10-20(11-14-21)25-28-27-22-15-12-19-9-8-18-7-6-16-26-23(18)24(19)29(22)25/h2*6-16H,2-5,17H2,1H3.
What are the key properties of 11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline?
11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline has a molecular weight of 792.99 g/mol, XLogP of 12.11, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-hexoxyphenyl)-[1,2,4]triazolo[4,3-a][1,10]phenanthroline is sourced from PubChem (CID 139087497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).