4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine

C24H18N4O4S — CID 87754784

IUPAC4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine
SMILESO=[N+]([O-])c1c(Cc2ccccc2)ccnc1Sc1nccc(Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O4S/c29-27(30)21-19(15-17-7-3-1-4-8-17)11-13-25-23(21)33-24-22(28(31)32)20(12-14-26-24)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyIWWRTWFBQCRDMY-UHFFFAOYSA-N
MW458.50 g/mol
LogP5.63
Rot. Bonds8

About 4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine

4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine (PubChem CID 87754784) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine.

Molecular Properties

Compound Name4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine
PubChem CID87754784
Molecular FormulaC24H18N4O4S
Molecular Weight458.50 g/mol
Exact Mass458.10
IUPAC Name4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine
SMILESO=[N+]([O-])c1c(Cc2ccccc2)ccnc1Sc1nccc(Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O4S/c29-27(30)21-19(15-17-7-3-1-4-8-17)11-13-25-23(21)33-24-22(28(31)32)20(12-14-26-24)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyIWWRTWFBQCRDMY-UHFFFAOYSA-N
XLogP5.63
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine?
The IUPAC name of 4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine (CID 87754784) is 4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine.
What is the SMILES notation for 4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine?
The canonical SMILES for 4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine is O=[N+]([O-])c1c(Cc2ccccc2)ccnc1Sc1nccc(Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine?
The InChIKey is IWWRTWFBQCRDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4S/c29-27(30)21-19(15-17-7-3-1-4-8-17)11-13-25-23(21)33-24-22(28(31)32)20(12-14-26-24)16-18-9-5-2-6-10-18/h1-14H,15-16H2.
What are the key properties of 4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine?
4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine has a molecular weight of 458.50 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(4-benzyl-3-nitro-2-pyridinyl)sulfanyl]-3-nitropyridine is sourced from PubChem (CID 87754784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).