5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide

C66H53BBrIN4O2 — CID 163931465

About 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide

5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide (PubChem CID 163931465) has the molecular formula C66H53BBrIN4O2 and a molecular weight of 1151.80 g/mol. Its IUPAC name is 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide.

Molecular Properties

• Compound Name: 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide
• PubChem CID: 163931465
• Molecular Formula: C66H53BBrIN4O2
• Molecular Weight: 1151.80 g/mol
• Exact Mass: 1150.25
• IUPAC Name: 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide
• SMILES: Brc1ccc2c(c1)c1c3c4ccccc4n(-c4ccccc4)c3ccc1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)c2c4c5ccccc5n(-c5ccccc5)c4ccc2n3-c2ccccc2)OC1(C)C.I.[H][H]
• InChI: InChI=1S/C36H31BN2O2.C30H19BrN2.HI.H2/c1-35(2)36(3,4)41-37(40-35)24-19-20-30-28(23-24)34-32(39(30)26-15-9-6-10-16-26)22-21-31-33(34)27-17-11-12-18-29(27)38(31)25-13-7-5-8-14-25;31-20-15-16-26-24(19-20)30-28(33(26)22-11-5-2-6-12-22)18-17-27-29(30)23-13-7-8-14-25(23)32(27)21-9-3-1-4-10-21;;/h5-23H,1-4H3;1-19H;2*1H
• InChIKey: WBBZNPOZQAJZCE-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 38.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.80
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide?

The IUPAC name of 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide (CID 163931465) is 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide.

What is the SMILES notation for 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide?

The canonical SMILES for 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide is Brc1ccc2c(c1)c1c3c4ccccc4n(-c4ccccc4)c3ccc1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)c2c4c5ccccc5n(-c5ccccc5)c4ccc2n3-c2ccccc2)OC1(C)C.I.[H][H].

What is the InChIKey of 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide?

The InChIKey is WBBZNPOZQAJZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BN2O2.C30H19BrN2.HI.H2/c1-35(2)36(3,4)41-37(40-35)24-19-20-30-28(23-24)34-32(39(30)26-15-9-6-10-16-26)22-21-31-33(34)27-17-11-12-18-29(27)38(31)25-13-7-5-8-14-25;31-20-15-16-26-24(19-20)30-28(33(26)22-11-5-2-6-12-22)18-17-27-29(30)23-13-7-8-14-25(23)32(27)21-9-3-1-4-10-21;;/h5-23H,1-4H3;1-19H;2*1H.

What are the key properties of 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide?

5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide has a molecular weight of 1151.80 g/mol, XLogP of 17.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide is sourced from PubChem (CID 163931465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).