3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole

C32H23N5O4 — CID 138562772

IUPAC3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c([N+](=O)[O-])cc23)ccn1
InChIInChI=1S/C32H23N5O4/c1-22-19-23(17-18-33-22)31-27-20-29(36(38)39)30(37(40)41)21-28(27)35(34-31)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3
InChIKeyKKRPQWIZFRUANO-UHFFFAOYSA-N
MW541.57 g/mol
LogP7.06
Rot. Bonds7

About 3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole

3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole (PubChem CID 138562772) has the molecular formula C32H23N5O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole
PubChem CID138562772
Molecular FormulaC32H23N5O4
Molecular Weight541.57 g/mol
Exact Mass541.18
IUPAC Name3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c([N+](=O)[O-])cc23)ccn1
InChIInChI=1S/C32H23N5O4/c1-22-19-23(17-18-33-22)31-27-20-29(36(38)39)30(37(40)41)21-28(27)35(34-31)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3
InChIKeyKKRPQWIZFRUANO-UHFFFAOYSA-N
XLogP7.06
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 57.06
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole (CID 138562772) is 3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole is Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])c([N+](=O)[O-])cc23)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole?
The InChIKey is KKRPQWIZFRUANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O4/c1-22-19-23(17-18-33-22)31-27-20-29(36(38)39)30(37(40)41)21-28(27)35(34-31)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3.
What are the key properties of 3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole?
3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole has a molecular weight of 541.57 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole is sourced from PubChem (CID 138562772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).