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

C58H40BrN9O8 — CID 158626239

IUPAC3-bromo-5,6-dinitro-1-tritylindazole;3-(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.O=[N+]([O-])c1cc2c(Br)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C32H23N5O4.C26H17BrN4O4/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;27-25-21-16-23(30(32)33)24(31(34)35)17-22(21)29(28-25)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h2-21H,1H3;1-17H
InChIKeyHYPVZBUGSGYQBJ-UHFFFAOYSA-N
MW1070.92 g/mol
LogP13.52
Rot. Bonds13

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

3-bromo-5,6-dinitro-1-tritylindazole;3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole (PubChem CID 158626239) has the molecular formula C58H40BrN9O8 and a molecular weight of 1070.92 g/mol. Its IUPAC name is 3-bromo-5,6-dinitro-1-tritylindazole;3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole.

Molecular Properties

Compound Name3-bromo-5,6-dinitro-1-tritylindazole;3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole
PubChem CID158626239
Molecular FormulaC58H40BrN9O8
Molecular Weight1070.92 g/mol
Exact Mass1069.22
IUPAC Name3-bromo-5,6-dinitro-1-tritylindazole;3-(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.O=[N+]([O-])c1cc2c(Br)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C32H23N5O4.C26H17BrN4O4/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;27-25-21-16-23(30(32)33)24(31(34)35)17-22(21)29(28-25)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h2-21H,1H3;1-17H
InChIKeyHYPVZBUGSGYQBJ-UHFFFAOYSA-N
XLogP13.52
TPSA221.09 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.92
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

5-bromo-3-(2-methylpyridin-4-yl)-6-nitro-1-trityl-1H-indazole
CID 117680169
3-(2-methylpyridin-4-yl)-6-nitro-1-trityl-5-vinyl-1H-indazole
CID 117680258
5-allyl-3-(2-methylpyridin-4-yl)-6-nitro-1-trityl-1H-indazole
CID 117689059
N-benzyl-1-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)methanimine
CID 117995447
5-methyl-6-nitro-3-(pyridin-4-yl)-1-trityl-1H-indazol
CID 117995685
5-(Bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole
CID 122495614
5-(Dibromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole
CID 138559720
5,6-Dinitro-3-pyridin-4-yl-1-tritylindazole
CID 138562765
3-(2-Methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole
CID 138562772
5-Nitro-3-(2-prop-1-en-2-yl-4-pyridinyl)-1-tritylindazole
CID 140535943
3-(2-Ethenyl-4-pyridinyl)-5-nitro-1-tritylindazole
CID 140535952
5-Bromo-1-methyl-3-(2-methyl-4-pyridinyl)-6-nitroindazole;1-methyl-3-(2-methyl-4-pyridinyl)-6-nitro-5-prop-2-enylindazole;tributyl(prop-2-enyl)stannane
CID 157276866

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,6-dinitro-1-tritylindazole;3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole?
The IUPAC name of 3-bromo-5,6-dinitro-1-tritylindazole;3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole (CID 158626239) is 3-bromo-5,6-dinitro-1-tritylindazole;3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole.
What is the SMILES notation for 3-bromo-5,6-dinitro-1-tritylindazole;3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole?
The canonical SMILES for 3-bromo-5,6-dinitro-1-tritylindazole;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.O=[N+]([O-])c1cc2c(Br)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-5,6-dinitro-1-tritylindazole;3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole?
The InChIKey is HYPVZBUGSGYQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O4.C26H17BrN4O4/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;27-25-21-16-23(30(32)33)24(31(34)35)17-22(21)29(28-25)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h2-21H,1H3;1-17H.
What are the key properties of 3-bromo-5,6-dinitro-1-tritylindazole;3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole?
3-bromo-5,6-dinitro-1-tritylindazole;3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole has a molecular weight of 1070.92 g/mol, XLogP of 13.52, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,6-dinitro-1-tritylindazole;3-(2-methyl-4-pyridinyl)-5,6-dinitro-1-tritylindazole is sourced from PubChem (CID 158626239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).