8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C95H83BBrN15O12 — CID 157479665

About 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157479665) has the molecular formula C95H83BBrN15O12 and a molecular weight of 1717.52 g/mol. Its IUPAC name is 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 157479665
• Molecular Formula: C95H83BBrN15O12
• Molecular Weight: 1717.52 g/mol
• Exact Mass: 1715.56
• IUPAC Name: 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: C.C.CC1(C)OB(c2ccnc([N+](=O)[O-])c2)OC1(C)C.COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)n2c3ccncc3c3ccc(-c4ccnc([N+](=O)[O-])c4)nc32)cc1.COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)n2c3ccncc3c3ccc(Br)nc32)cc1.O=[N+]([O-])c1cc(-c2ccc3c(n2)[nH]c2ccncc23)ccn1
• InChI: InChI=1S/C36H27N5O4.C31H24BrN3O2.C15H9N5O2.C11H15BN2O4.2CH4/c1-44-28-12-8-26(9-13-28)36(25-6-4-3-5-7-25,27-10-14-29(45-2)15-11-27)40-33-19-20-37-23-31(33)30-16-17-32(39-35(30)40)24-18-21-38-34(22-24)41(42)43;1-36-24-12-8-22(9-13-24)31(21-6-4-3-5-7-21,23-10-14-25(37-2)15-11-23)35-28-18-19-33-20-27(28)26-16-17-29(32)34-30(26)35;21-20(22)14-7-9(3-6-17-14)12-2-1-10-11-8-16-5-4-13(11)19-15(10)18-12;1-10(2)11(3,4)18-12(17-10)8-5-6-13-9(7-8)14(15)16;;/h3-23H,1-2H3;3-20H,1-2H3;1-8H,(H,18,19);5-7H,1-4H3;2*1H4
• InChIKey: BWACRDGGIDWWEV-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 326.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1717.52
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157479665) is 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is C.C.CC1(C)OB(c2ccnc([N+](=O)[O-])c2)OC1(C)C.COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)n2c3ccncc3c3ccc(-c4ccnc([N+](=O)[O-])c4)nc32)cc1.COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)n2c3ccncc3c3ccc(Br)nc32)cc1.O=[N+]([O-])c1cc(-c2ccc3c(n2)[nH]c2ccncc23)ccn1.

What is the InChIKey of 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is BWACRDGGIDWWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N5O4.C31H24BrN3O2.C15H9N5O2.C11H15BN2O4.2CH4/c1-44-28-12-8-26(9-13-28)36(25-6-4-3-5-7-25,27-10-14-29(45-2)15-11-27)40-33-19-20-37-23-31(33)30-16-17-32(39-35(30)40)24-18-21-38-34(22-24)41(42)43;1-36-24-12-8-22(9-13-24)31(21-6-4-3-5-7-21,23-10-14-25(37-2)15-11-23)35-28-18-19-33-20-27(28)26-16-17-29(32)34-30(26)35;21-20(22)14-7-9(3-6-17-14)12-2-1-10-11-8-16-5-4-13(11)19-15(10)18-12;1-10(2)11(3,4)18-12(17-10)8-5-6-13-9(7-8)14(15)16;;/h3-23H,1-2H3;3-20H,1-2H3;1-8H,(H,18,19);5-7H,1-4H3;2*1H4.

What are the key properties of 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1717.52 g/mol, XLogP of 20.26, 18 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-bromo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;methane;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157479665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).