potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide

C185H200BBrIKN4O6 — CID 158333141

About potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide

potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide (PubChem CID 158333141) has the molecular formula C185H200BBrIKN4O6 and a molecular weight of 2832.37 g/mol. Its IUPAC name is potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide.

Molecular Properties

• Compound Name: potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide
• PubChem CID: 158333141
• Molecular Formula: C185H200BBrIKN4O6
• Molecular Weight: 2832.37 g/mol
• Exact Mass: 2829.34
• IUPAC Name: potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide
• SMILES: Brc1ccccc1.C.C.C.C.C.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c3c2c(c1)c1cc(-c2cccc3ccccc23)n(-c2ccccc2)c14.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c3c2c(c1)c1ccn(-c2ccccc2)c14.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5[nH]ccc5c(c1)c2c34.COC(=O)/C(C)=C\c1cc2cc(C(C)(C)C)cc3ccc4cc(C(C)(C)C)cc1c4c32.COC(=O)c1cc2c3cc(C(C)(C)C)cc4ccc5cc(C(C)(C)C)cc(c2[nH]1)c5c43.Cc1ccccc1.I.OB(O)c1cccc2ccccc12.[H-].[K+]
• InChI: InChI=1S/C42H37N.C32H31N.C29H32O2.C28H29NO2.C26H27N.C10H9BO2.C7H8.C6H5Br.5CH4.HI.K.H/c1-41(2,3)29-21-27-19-20-28-22-30(42(4,5)6)24-36-39(28)38(27)34(23-29)35-25-37(43(40(35)36)31-15-8-7-9-16-31)33-18-12-14-26-13-10-11-17-32(26)33;1-31(2,3)22-16-20-12-13-21-17-23(32(4,5)6)19-27-29(21)28(20)26(18-22)25-14-15-33(30(25)27)24-10-8-7-9-11-24;1-17(27(30)31-8)11-20-12-21-15-22(28(2,3)4)13-18-9-10-19-14-23(29(5,6)7)16-24(20)26(19)25(18)21;1-27(2,3)17-10-15-8-9-16-11-18(28(4,5)6)13-21-24(16)23(15)19(12-17)20-14-22(26(30)31-7)29-25(20)21;1-25(2,3)17-11-15-7-8-16-12-18(26(4,5)6)14-21-23(16)22(15)20(13-17)19-9-10-27-24(19)21;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;;;;;;;;/h7-25H,1-6H3;7-19H,1-6H3;9-16H,1-8H3;8-14,29H,1-7H3;7-14,27H,1-6H3;1-7,12-13H;2-6H,1H3;1-5H;5*1H4;1H;;/q;;;;;;;;;;;;;;+1;-1/b;;17-11-
• InChIKey: SOGWHDXKFAJTAJ-SKGUWDJWSA-N
• XLogP: 49.81
• TPSA: 134.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2832.37
LogP ≤ 5	49.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide?

The IUPAC name of potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide (CID 158333141) is potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide.

What is the SMILES notation for potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide?

The canonical SMILES for potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide is Brc1ccccc1.C.C.C.C.C.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c3c2c(c1)c1cc(-c2cccc3ccccc23)n(-c2ccccc2)c14.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c3c2c(c1)c1ccn(-c2ccccc2)c14.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5[nH]ccc5c(c1)c2c34.COC(=O)/C(C)=C\c1cc2cc(C(C)(C)C)cc3ccc4cc(C(C)(C)C)cc1c4c32.COC(=O)c1cc2c3cc(C(C)(C)C)cc4ccc5cc(C(C)(C)C)cc(c2[nH]1)c5c43.Cc1ccccc1.I.OB(O)c1cccc2ccccc12.[H-].[K+].

What is the InChIKey of potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide?

The InChIKey is SOGWHDXKFAJTAJ-SKGUWDJWSA-N. The full InChI is InChI=1S/C42H37N.C32H31N.C29H32O2.C28H29NO2.C26H27N.C10H9BO2.C7H8.C6H5Br.5CH4.HI.K.H/c1-41(2,3)29-21-27-19-20-28-22-30(42(4,5)6)24-36-39(28)38(27)34(23-29)35-25-37(43(40(35)36)31-15-8-7-9-16-31)33-18-12-14-26-13-10-11-17-32(26)33;1-31(2,3)22-16-20-12-13-21-17-23(32(4,5)6)19-27-29(21)28(20)26(18-22)25-14-15-33(30(25)27)24-10-8-7-9-11-24;1-17(27(30)31-8)11-20-12-21-15-22(28(2,3)4)13-18-9-10-19-14-23(29(5,6)7)16-24(20)26(19)25(18)21;1-27(2,3)17-10-15-8-9-16-11-18(28(4,5)6)13-21-24(16)23(15)19(12-17)20-14-22(26(30)31-7)29-25(20)21;1-25(2,3)17-11-15-7-8-16-12-18(26(4,5)6)14-21-23(16)22(15)20(13-17)19-9-10-27-24(19)21;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;;;;;;;;/h7-25H,1-6H3;7-19H,1-6H3;9-16H,1-8H3;8-14,29H,1-7H3;7-14,27H,1-6H3;1-7,12-13H;2-6H,1H3;1-5H;5*1H4;1H;;/q;;;;;;;;;;;;;;+1;-1/b;;17-11-;;;;;;;;;;;;;.

What are the key properties of potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide?

potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide has a molecular weight of 2832.37 g/mol, XLogP of 49.81, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;bromobenzene;9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-4-naphthalen-1-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;9,16-ditert-butyl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;hydride;methane;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate;naphthalen-1-ylboronic acid;toluene;hydroiodide is sourced from PubChem (CID 158333141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).