1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride

C41H42B2F4N14O6 — CID 159202253

IUPAC1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride
SMILESCC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1[N+](=O)[O-].FB(F)F.N#[N+]c1cccc2[nH]ncc12.Nc1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2[nH]ncc12.[F-]
InChIInChI=1S/C13H17BN2O2.C7H5N4.C7H5N3O2.C7H7N3.C7H8N2O2.BF3.FH/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;8-10-6-2-1-3-7-5(6)4-9-11-7;11-10(12)7-3-1-2-6-5(7)4-8-9-6;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9(10)11;2-1(3)4;/h5-8H,1-4H3,(H,15,16);1-4H,(H,9,11);1-4H,(H,8,9);1-4H,8H2,(H,9,10);2-4H,8H2,1H3;;1H/q;+1;;;;;/p-1
InChIKeyKPKZRZCOFZAZLG-UHFFFAOYSA-M
MW924.50 g/mol
LogP5.89
Rot. Bonds3

About 1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride

1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride (PubChem CID 159202253) has the molecular formula C41H42B2F4N14O6 and a molecular weight of 924.50 g/mol. Its IUPAC name is 1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride.

Molecular Properties

Compound Name1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride
PubChem CID159202253
Molecular FormulaC41H42B2F4N14O6
Molecular Weight924.50 g/mol
Exact Mass924.35
IUPAC Name1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride
SMILESCC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1[N+](=O)[O-].FB(F)F.N#[N+]c1cccc2[nH]ncc12.Nc1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2[nH]ncc12.[F-]
InChIInChI=1S/C13H17BN2O2.C7H5N4.C7H5N3O2.C7H7N3.C7H8N2O2.BF3.FH/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;8-10-6-2-1-3-7-5(6)4-9-11-7;11-10(12)7-3-1-2-6-5(7)4-8-9-6;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9(10)11;2-1(3)4;/h5-8H,1-4H3,(H,15,16);1-4H,(H,9,11);1-4H,(H,8,9);1-4H,8H2,(H,9,10);2-4H,8H2,1H3;;1H/q;+1;;;;;/p-1
InChIKeyKPKZRZCOFZAZLG-UHFFFAOYSA-M
XLogP5.89
TPSA299.65 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500924.50
LogP ≤ 55.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride with MolForge

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Related Compounds

1H-indazol-4-amine;1H-indazole-4-diazonium;methane;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride
CID 157662279
1H-indazol-4-amine;1H-indazole-4-diazonium;1H-indazol-4-ylboronic acid;2-methyl-3-nitroaniline;4-nitro-1H-indazole;trifluoroborane;fluoride
CID 158261458
dodecakis(1H-indazole-4-diazonium);tetraborate
CID 160905945

Frequently Asked Questions

What is the IUPAC name of 1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride?
The IUPAC name of 1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride (CID 159202253) is 1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride.
What is the SMILES notation for 1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride?
The canonical SMILES for 1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride is CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1[N+](=O)[O-].FB(F)F.N#[N+]c1cccc2[nH]ncc12.Nc1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2[nH]ncc12.[F-].
What is the InChIKey of 1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride?
The InChIKey is KPKZRZCOFZAZLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17BN2O2.C7H5N4.C7H5N3O2.C7H7N3.C7H8N2O2.BF3.FH/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;8-10-6-2-1-3-7-5(6)4-9-11-7;11-10(12)7-3-1-2-6-5(7)4-8-9-6;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9(10)11;2-1(3)4;/h5-8H,1-4H3,(H,15,16);1-4H,(H,9,11);1-4H,(H,8,9);1-4H,8H2,(H,9,10);2-4H,8H2,1H3;;1H/q;+1;;;;;/p-1.
What are the key properties of 1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride?
1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride has a molecular weight of 924.50 g/mol, XLogP of 5.89, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-4-amine;1H-indazole-4-diazonium;2-methyl-3-nitroaniline;4-nitro-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;trifluoroborane;fluoride is sourced from PubChem (CID 159202253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).