2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride

C90H61BBrFIN4O6S2- — CID 161044602

About 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride

2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride (PubChem CID 161044602) has the molecular formula C90H61BBrFIN4O6S2- and a molecular weight of 1595.25 g/mol. Its IUPAC name is 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride.

Molecular Properties

• Compound Name: 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride
• PubChem CID: 161044602
• Molecular Formula: C90H61BBrFIN4O6S2-
• Molecular Weight: 1595.25 g/mol
• Exact Mass: 1593.23
• IUPAC Name: 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride
• SMILES: CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.F.O=S1(=O)c2ccc(-c3ccc4c(c3)c3cccc5c6ccccc6n4c53)cc2-c2cc(-n3c4ccccc4c4ccccc43)ccc21.O=S1(=O)c2ccc(Br)cc2-c2cc(-n3c4ccccc4c4ccccc43)ccc21.[I-]
• InChI: InChI=1S/C42H24N2O2S.C24H22BNO2.C24H14BrNO2S.FH.HI/c45-47(46)40-20-17-26(25-16-19-39-33(22-25)32-12-7-11-31-30-10-3-6-15-38(30)44(39)42(31)32)23-34(40)35-24-27(18-21-41(35)47)43-36-13-4-1-8-28(36)29-9-2-5-14-37(29)43;1-23(2)24(3,4)28-25(27-23)15-12-13-21-19(14-15)18-10-7-9-17-16-8-5-6-11-20(16)26(21)22(17)18;25-15-9-11-23-19(13-15)20-14-16(10-12-24(20)29(23,27)28)26-21-7-3-1-5-17(21)18-6-2-4-8-22(18)26;;/h1-24H;5-14H,1-4H3;1-14H;2*1H/p-1
• InChIKey: BSVWKFGPKPAMRU-UHFFFAOYSA-M
• XLogP: 19.07
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1595.25
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride?

The IUPAC name of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride (CID 161044602) is 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride.

What is the SMILES notation for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride?

The canonical SMILES for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride is CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.F.O=S1(=O)c2ccc(-c3ccc4c(c3)c3cccc5c6ccccc6n4c53)cc2-c2cc(-n3c4ccccc4c4ccccc43)ccc21.O=S1(=O)c2ccc(Br)cc2-c2cc(-n3c4ccccc4c4ccccc43)ccc21.[I-].

What is the InChIKey of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride?

The InChIKey is BSVWKFGPKPAMRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H24N2O2S.C24H22BNO2.C24H14BrNO2S.FH.HI/c45-47(46)40-20-17-26(25-16-19-39-33(22-25)32-12-7-11-31-30-10-3-6-15-38(30)44(39)42(31)32)23-34(40)35-24-27(18-21-41(35)47)43-36-13-4-1-8-28(36)29-9-2-5-14-37(29)43;1-23(2)24(3,4)28-25(27-23)15-12-13-21-19(14-15)18-10-7-9-17-16-8-5-6-11-20(16)26(21)22(17)18;25-15-9-11-23-19(13-15)20-14-16(10-12-24(20)29(23,27)28)26-21-7-3-1-5-17(21)18-6-2-4-8-22(18)26;;/h1-24H;5-14H,1-4H3;1-14H;2*1H/p-1.

What are the key properties of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride?

2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride has a molecular weight of 1595.25 g/mol, XLogP of 19.07, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8-carbazol-9-yldibenzothiophene 5,5-dioxide;2-bromo-8-carbazol-9-yldibenzothiophene 5,5-dioxide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;iodide;hydrofluoride is sourced from PubChem (CID 161044602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).