tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C46H46BBrN10O10 — CID 157379008

IUPACtert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc([N+](=O)[O-])nc3)nc21.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(Br)nc21.CC1(C)OB(c2ccc([N+](=O)[O-])nc2)OC1(C)C
InChIInChI=1S/C20H17N5O4.C15H14BrN3O2.C11H15BN2O4/c1-20(2,3)29-19(26)24-16-8-9-21-11-14(16)13-5-6-15(23-18(13)24)12-4-7-17(22-10-12)25(27)28;1-15(2,3)21-14(20)19-11-6-7-17-8-10(11)9-4-5-12(16)18-13(9)19;1-10(2)11(3,4)18-12(17-10)8-5-6-9(13-7-8)14(15)16/h4-11H,1-3H3;4-8H,1-3H3;5-7H,1-4H3
InChIKeyBKQRKZYWSPBQJJ-UHFFFAOYSA-N
MW989.65 g/mol
LogP9.76
Rot. Bonds4

About tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157379008) has the molecular formula C46H46BBrN10O10 and a molecular weight of 989.65 g/mol. Its IUPAC name is tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Nametert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID157379008
Molecular FormulaC46H46BBrN10O10
Molecular Weight989.65 g/mol
Exact Mass988.27
IUPAC Nametert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc([N+](=O)[O-])nc3)nc21.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(Br)nc21.CC1(C)OB(c2ccc([N+](=O)[O-])nc2)OC1(C)C
InChIInChI=1S/C20H17N5O4.C15H14BrN3O2.C11H15BN2O4/c1-20(2,3)29-19(26)24-16-8-9-21-11-14(16)13-5-6-15(23-18(13)24)12-4-7-17(22-10-12)25(27)28;1-15(2,3)21-14(20)19-11-6-7-17-8-10(11)9-4-5-12(16)18-13(9)19;1-10(2)11(3,4)18-12(17-10)8-5-6-9(13-7-8)14(15)16/h4-11H,1-3H3;4-8H,1-3H3;5-7H,1-4H3
InChIKeyBKQRKZYWSPBQJJ-UHFFFAOYSA-N
XLogP9.76
TPSA244.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.65
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

Tert-butyl 11-(2-fluoro-6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 155792263
Tert-butyl 11-(5-fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 155792266
Tert-butyl 11-(6-fluoro-2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 155792267
Tert-butyl 11-(2-fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 155792282
Tert-butyl 11-(5-fluoro-2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 155792286
tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(4-nitro-2-pyridinyl)carbamate
CID 118262185
tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate
CID 118262250
tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(6-nitro-2-pyridinyl)carbamate
CID 118262631
Tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 139445459
Tert-butyl 11-(4-nitro-2-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 145446395
9-Boc-2-(2-nitropyridin-4-yl)-9H-pyrrolo[2,3-b:4,5-c inverted exclamation mark]dipyridine
CID 148678390
Tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 153426204

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157379008) is tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc([N+](=O)[O-])nc3)nc21.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(Br)nc21.CC1(C)OB(c2ccc([N+](=O)[O-])nc2)OC1(C)C.
What is the InChIKey of tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is BKQRKZYWSPBQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4.C15H14BrN3O2.C11H15BN2O4/c1-20(2,3)29-19(26)24-16-8-9-21-11-14(16)13-5-6-15(23-18(13)24)12-4-7-17(22-10-12)25(27)28;1-15(2,3)21-14(20)19-11-6-7-17-8-10(11)9-4-5-12(16)18-13(9)19;1-10(2)11(3,4)18-12(17-10)8-5-6-9(13-7-8)14(15)16/h4-11H,1-3H3;4-8H,1-3H3;5-7H,1-4H3.
What are the key properties of tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 989.65 g/mol, XLogP of 9.76, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157379008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).