3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole

C33H24N4O2 — CID 140535952

IUPAC3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole
SMILESC=Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)ccn1
InChIInChI=1S/C33H24N4O2/c1-2-28-22-24(20-21-34-28)32-30-23-29(37(38)39)18-19-31(30)36(35-32)33(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-23H,1H2
InChIKeyHIAVOQQBLVNMTM-UHFFFAOYSA-N
MW508.58 g/mol
LogP7.49
Rot. Bonds7

About 3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole

3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole (PubChem CID 140535952) has the molecular formula C33H24N4O2 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole.

Molecular Properties

Compound Name3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole
PubChem CID140535952
Molecular FormulaC33H24N4O2
Molecular Weight508.58 g/mol
Exact Mass508.19
IUPAC Name3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole
SMILESC=Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)ccn1
InChIInChI=1S/C33H24N4O2/c1-2-28-22-24(20-21-34-28)32-30-23-29(37(38)39)18-19-31(30)36(35-32)33(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-23H,1H2
InChIKeyHIAVOQQBLVNMTM-UHFFFAOYSA-N
XLogP7.49
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-[methyl-[(2-methyl-5-nitrophenyl)methyl]hydrazinylidene]methyl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 25172666
N,9-dimethyl-N-(2-methyl-6-nitroquinolin-4-yl)carbazol-3-amine
CID 152076402
N-(2-nitrophenyl)-3-pyridin-4-yl-1H-indazol-5-amine
CID 166551404
2-benzyl-5-nitro-2H-indazole
CID 4653102
5-methyl-8-nitro-5H-pyrido[4,3-b]indole
CID 693871
4-(4-Methyl-3-pyridinyl)-1-phenylindazole
CID 127033243
Methyl-(5-nitro-indol-1-yl)-pyridin-4-yl-amine
CID 10635585
(5-Nitro-indol-1-yl)-pyridin-4-yl-amine
CID 10729598
N,9-dimethyl-N-(2-methylquinolin-4-yl)-6-nitrocarbazol-3-amine
CID 150525792
5-Nitro-2-phenylindazole
CID 2866090
2H-Pyrazolo(4,3-c)quinoline, 2,3-diphenyl-
CID 13573270
2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline
CID 6223912

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole?
The IUPAC name of 3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole (CID 140535952) is 3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole.
What is the SMILES notation for 3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole?
The canonical SMILES for 3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole is C=Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)ccn1.
What is the InChIKey of 3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole?
The InChIKey is HIAVOQQBLVNMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4O2/c1-2-28-22-24(20-21-34-28)32-30-23-29(37(38)39)18-19-31(30)36(35-32)33(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-23H,1H2.
What are the key properties of 3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole?
3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole has a molecular weight of 508.58 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole is sourced from PubChem (CID 140535952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).