1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide

C55H45BBr2IN2O2+ — CID 159513615

About 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide

1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide (PubChem CID 159513615) has the molecular formula C55H45BBr2IN2O2+ and a molecular weight of 1063.50 g/mol. Its IUPAC name is 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide.

Molecular Properties

• Compound Name: 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide
• PubChem CID: 159513615
• Molecular Formula: C55H45BBr2IN2O2+
• Molecular Weight: 1063.50 g/mol
• Exact Mass: 1061.10
• IUPAC Name: 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide
• SMILES: Brc1ccc(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1.CC1(C)OB(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)OC1(C)C.CC1=[C+]C=C(Br)C=C1.I.[H][H]
• InChI: InChI=1S/C24H22BNO2.C24H14BrN.C7H6Br.HI.H2/c1-23(2)24(3,4)28-25(27-23)15-13-18-16-9-5-7-11-20(16)26-21-12-8-6-10-17(21)19(14-15)22(18)26;25-17-11-9-15(10-12-17)16-13-20-18-5-1-3-7-22(18)26-23-8-4-2-6-19(23)21(14-16)24(20)26;1-6-2-4-7(8)5-3-6;;/h5-14H,1-4H3;1-14H;2,4-5H,1H3;2*1H/q;;+1
• InChIKey: GJVBUHVLEOFJSI-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 27.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.50
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide?

The IUPAC name of 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide (CID 159513615) is 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide.

What is the SMILES notation for 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide?

The canonical SMILES for 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide is Brc1ccc(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1.CC1(C)OB(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)OC1(C)C.CC1=[C+]C=C(Br)C=C1.I.[H][H].

What is the InChIKey of 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide?

The InChIKey is GJVBUHVLEOFJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BNO2.C24H14BrN.C7H6Br.HI.H2/c1-23(2)24(3,4)28-25(27-23)15-13-18-16-9-5-7-11-20(16)26-21-12-8-6-10-17(21)19(14-15)22(18)26;25-17-11-9-15(10-12-17)16-13-20-18-5-1-3-7-22(18)26-23-8-4-2-6-19(23)21(14-16)24(20)26;1-6-2-4-7(8)5-3-6;;/h5-14H,1-4H3;1-14H;2,4-5H,1H3;2*1H/q;;+1;;.

What are the key properties of 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide?

1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide has a molecular weight of 1063.50 g/mol, XLogP of 15.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-methylcyclohexa-1,3,5-triene;10-(4-bromophenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;molecular hydrogen;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydroiodide is sourced from PubChem (CID 159513615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).