5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine

C46H28N10O4 — CID 58090457

IUPAC5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine
SMILESO=[N+]([O-])c1c(-c2ccc(-c3ccccn3)nc2)c(-c2ccc(-c3ccccn3)nc2)c([N+](=O)[O-])c(-c2ccc(-c3ccccn3)nc2)c1-c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C46H28N10O4/c57-55(58)45-41(29-13-17-37(51-25-29)33-9-1-5-21-47-33)42(30-14-18-38(52-26-30)34-10-2-6-22-48-34)46(56(59)60)44(32-16-20-40(54-28-32)36-12-4-8-24-50-36)43(45)31-15-19-39(53-27-31)35-11-3-7-23-49-35/h1-28H
InChIKeyGPIIMSPUXCLYKQ-UHFFFAOYSA-N
MW784.80 g/mol
LogP10.00
Rot. Bonds10

About 5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine

5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine (PubChem CID 58090457) has the molecular formula C46H28N10O4 and a molecular weight of 784.80 g/mol. Its IUPAC name is 5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine
PubChem CID58090457
Molecular FormulaC46H28N10O4
Molecular Weight784.80 g/mol
Exact Mass784.23
IUPAC Name5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine
SMILESO=[N+]([O-])c1c(-c2ccc(-c3ccccn3)nc2)c(-c2ccc(-c3ccccn3)nc2)c([N+](=O)[O-])c(-c2ccc(-c3ccccn3)nc2)c1-c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C46H28N10O4/c57-55(58)45-41(29-13-17-37(51-25-29)33-9-1-5-21-47-33)42(30-14-18-38(52-26-30)34-10-2-6-22-48-34)46(56(59)60)44(32-16-20-40(54-28-32)36-12-4-8-24-50-36)43(45)31-15-19-39(53-27-31)35-11-3-7-23-49-35/h1-28H
InChIKeyGPIIMSPUXCLYKQ-UHFFFAOYSA-N
XLogP10.00
TPSA189.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.80
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine?
The IUPAC name of 5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine (CID 58090457) is 5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine.
What is the SMILES notation for 5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine?
The canonical SMILES for 5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine is O=[N+]([O-])c1c(-c2ccc(-c3ccccn3)nc2)c(-c2ccc(-c3ccccn3)nc2)c([N+](=O)[O-])c(-c2ccc(-c3ccccn3)nc2)c1-c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine?
The InChIKey is GPIIMSPUXCLYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N10O4/c57-55(58)45-41(29-13-17-37(51-25-29)33-9-1-5-21-47-33)42(30-14-18-38(52-26-30)34-10-2-6-22-48-34)46(56(59)60)44(32-16-20-40(54-28-32)36-12-4-8-24-50-36)43(45)31-15-19-39(53-27-31)35-11-3-7-23-49-35/h1-28H.
What are the key properties of 5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine?
5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine has a molecular weight of 784.80 g/mol, XLogP of 10.00, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dinitro-3,4,6-tris(6-pyridin-2-yl-3-pyridinyl)phenyl]-2-pyridin-2-ylpyridine is sourced from PubChem (CID 58090457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).