3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine

C48H30N6O6 — CID 20661282

IUPAC3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine
SMILESc1cncc(Oc2cc3c4cc(Oc5cccnc5)c(Oc5cccnc5)cc4c4cc(Oc5cccnc5)c(Oc5cccnc5)cc4c3cc2Oc2cccnc2)c1
InChIInChI=1S/C48H30N6O6/c1-7-31(25-49-13-1)55-43-19-37-38(20-44(43)56-32-8-2-14-50-26-32)40-22-46(58-34-10-4-16-52-28-34)48(60-36-12-6-18-54-30-36)24-42(40)41-23-47(59-35-11-5-17-53-29-35)45(21-39(37)41)57-33-9-3-15-51-27-33/h1-30H
InChIKeyQYNNWVYOEBTOTR-UHFFFAOYSA-N
MW786.80 g/mol
LogP12.27
Rot. Bonds12

About 3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine

3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine (PubChem CID 20661282) has the molecular formula C48H30N6O6 and a molecular weight of 786.80 g/mol. Its IUPAC name is 3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine.

Molecular Properties

Compound Name3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine
PubChem CID20661282
Molecular FormulaC48H30N6O6
Molecular Weight786.80 g/mol
Exact Mass786.22
IUPAC Name3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine
SMILESc1cncc(Oc2cc3c4cc(Oc5cccnc5)c(Oc5cccnc5)cc4c4cc(Oc5cccnc5)c(Oc5cccnc5)cc4c3cc2Oc2cccnc2)c1
InChIInChI=1S/C48H30N6O6/c1-7-31(25-49-13-1)55-43-19-37-38(20-44(43)56-32-8-2-14-50-26-32)40-22-46(58-34-10-4-16-52-28-34)48(60-36-12-6-18-54-30-36)24-42(40)41-23-47(59-35-11-5-17-53-29-35)45(21-39(37)41)57-33-9-3-15-51-27-33/h1-30H
InChIKeyQYNNWVYOEBTOTR-UHFFFAOYSA-N
XLogP12.27
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.80
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine?
The IUPAC name of 3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine (CID 20661282) is 3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine.
What is the SMILES notation for 3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine?
The canonical SMILES for 3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine is c1cncc(Oc2cc3c4cc(Oc5cccnc5)c(Oc5cccnc5)cc4c4cc(Oc5cccnc5)c(Oc5cccnc5)cc4c3cc2Oc2cccnc2)c1.
What is the InChIKey of 3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine?
The InChIKey is QYNNWVYOEBTOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6O6/c1-7-31(25-49-13-1)55-43-19-37-38(20-44(43)56-32-8-2-14-50-26-32)40-22-46(58-34-10-4-16-52-28-34)48(60-36-12-6-18-54-30-36)24-42(40)41-23-47(59-35-11-5-17-53-29-35)45(21-39(37)41)57-33-9-3-15-51-27-33/h1-30H.
What are the key properties of 3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine?
3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine has a molecular weight of 786.80 g/mol, XLogP of 12.27, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6,7,10,11-pentapyridin-3-yloxytriphenylen-2-yl)oxypyridine is sourced from PubChem (CID 20661282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).