tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene

C95H110BBr2N7O6 — CID 158237188

About tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene

tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene (PubChem CID 158237188) has the molecular formula C95H110BBr2N7O6 and a molecular weight of 1616.59 g/mol. Its IUPAC name is tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene
• PubChem CID: 158237188
• Molecular Formula: C95H110BBr2N7O6
• Molecular Weight: 1616.59 g/mol
• Exact Mass: 1613.70
• IUPAC Name: tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene
• SMILES: Brc1cc2ccc1C=Cc1ccc(c(Br)c1)CC2.CC(C)(C)OC(=O)N1C(C2=Nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3C2)CC2CCCCC21.CC(C)(C)OC(=O)N1C(c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc(C8CC9CCCCC9C8)[nH]c7c6)c4)CC5)cc3[nH]2)CC2CCCCC21
• InChI: InChI=1S/C52H59N5O2.C27H39BN2O4.C16H12Br2/c1-52(2,3)59-51(58)57-47-11-7-6-10-39(47)30-48(57)50-54-44-23-21-38(29-46(44)56-50)42-25-32-13-17-33-16-12-31(14-18-34(42)19-15-32)24-41(33)37-20-22-43-45(28-37)55-49(53-43)40-26-35-8-4-5-9-36(35)27-40;1-25(2,3)32-24(31)30-22-11-9-8-10-18(22)15-23(30)21-14-17-12-13-19(16-20(17)29-21)28-33-26(4,5)27(6,7)34-28;17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h12,15-16,19-25,28-29,35-36,39-40,47-48H,4-11,13-14,17-18,26-27,30H2,1-3H3,(H,53,55)(H,54,56);12-13,16,18,22-23H,8-11,14-15H2,1-7H3;1-3,5-7,9-10H,4,8H2
• InChIKey: GFCKLNLIBCSKKF-UHFFFAOYSA-N
• XLogP: 23.24
• TPSA: 147.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1616.59
LogP ≤ 5	23.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene?

The IUPAC name of tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene (CID 158237188) is tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene.

What is the SMILES notation for tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene?

The canonical SMILES for tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene is Brc1cc2ccc1C=Cc1ccc(c(Br)c1)CC2.CC(C)(C)OC(=O)N1C(C2=Nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3C2)CC2CCCCC21.CC(C)(C)OC(=O)N1C(c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc(C8CC9CCCCC9C8)[nH]c7c6)c4)CC5)cc3[nH]2)CC2CCCCC21.

What is the InChIKey of tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene?

The InChIKey is GFCKLNLIBCSKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59N5O2.C27H39BN2O4.C16H12Br2/c1-52(2,3)59-51(58)57-47-11-7-6-10-39(47)30-48(57)50-54-44-23-21-38(29-46(44)56-50)42-25-32-13-17-33-16-12-31(14-18-34(42)19-15-32)24-41(33)37-20-22-43-45(28-37)55-49(53-43)40-26-35-8-4-5-9-36(35)27-40;1-25(2,3)32-24(31)30-22-11-9-8-10-18(22)15-23(30)21-14-17-12-13-19(16-20(17)29-21)28-33-26(4,5)27(6,7)34-28;17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h12,15-16,19-25,28-29,35-36,39-40,47-48H,4-11,13-14,17-18,26-27,30H2,1-3H3,(H,53,55)(H,54,56);12-13,16,18,22-23H,8-11,14-15H2,1-7H3;1-3,5-7,9-10H,4,8H2.

What are the key properties of tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene?

tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene has a molecular weight of 1616.59 g/mol, XLogP of 23.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[11-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;5,11-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),2,4,6,10,13,15-heptaene is sourced from PubChem (CID 158237188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).