3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine

C28H16N4O4 — CID 89115193

IUPAC3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine
SMILESO=[N+]([O-])c1cccnc1-c1cc2c3ccccc3c(-c3ncccc3[N+](=O)[O-])cc2c2ccccc12
InChIInChI=1S/C28H16N4O4/c33-31(34)25-11-5-13-29-27(25)23-16-22-18-8-2-4-10-20(18)24(28-26(32(35)36)12-6-14-30-28)15-21(22)17-7-1-3-9-19(17)23/h1-16H
InChIKeyIGUUVKICYLLBEF-UHFFFAOYSA-N
MW472.46 g/mol
LogP7.09
Rot. Bonds4

About 3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine

3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine (PubChem CID 89115193) has the molecular formula C28H16N4O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine.

Molecular Properties

Compound Name3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine
PubChem CID89115193
Molecular FormulaC28H16N4O4
Molecular Weight472.46 g/mol
Exact Mass472.12
IUPAC Name3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine
SMILESO=[N+]([O-])c1cccnc1-c1cc2c3ccccc3c(-c3ncccc3[N+](=O)[O-])cc2c2ccccc12
InChIInChI=1S/C28H16N4O4/c33-31(34)25-11-5-13-29-27(25)23-16-22-18-8-2-4-10-20(18)24(28-26(32(35)36)12-6-14-30-28)15-21(22)17-7-1-3-9-19(17)23/h1-16H
InChIKeyIGUUVKICYLLBEF-UHFFFAOYSA-N
XLogP7.09
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-nitro-2-[2-[2-(3-nitro-2-pyridinyl)phenoxy]phenyl]pyridine
CID 175178315
2-(3-nitro-2-pyridinyl)-3-pyridin-2-ylpyridine
CID 162355373
2,3-dinitropyridine;hydrazine
CID 175406944
3-nitro-2-thiophen-2-ylpyridine
CID 71249233
2-(3-fluoro-4-methylphenyl)-3-nitropyridine
CID 22106528
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
N-methyl-3-nitropyridin-2-amine
CID 556349
6,12-bis(5-bromo-2-nitrophenyl)chrysene
CID 87414674
dichloropalladium;5-nitro-1,10-phenanthroline
CID 5030888
7-methyl-5-nitroquinoline
CID 137347294
2-(3-nitro-2-pyridinyl)-3-phenylbenzenesulfonamide
CID 67283476
CID 88627944
CID 88627944

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine?
The IUPAC name of 3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine (CID 89115193) is 3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine.
What is the SMILES notation for 3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine?
The canonical SMILES for 3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine is O=[N+]([O-])c1cccnc1-c1cc2c3ccccc3c(-c3ncccc3[N+](=O)[O-])cc2c2ccccc12.
What is the InChIKey of 3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine?
The InChIKey is IGUUVKICYLLBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N4O4/c33-31(34)25-11-5-13-29-27(25)23-16-22-18-8-2-4-10-20(18)24(28-26(32(35)36)12-6-14-30-28)15-21(22)17-7-1-3-9-19(17)23/h1-16H.
What are the key properties of 3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine?
3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine has a molecular weight of 472.46 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine is sourced from PubChem (CID 89115193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).