1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C106H76BBr2ClIN5O2 — CID 158598815

About 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 158598815) has the molecular formula C106H76BBr2ClIN5O2 and a molecular weight of 1784.78 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 158598815
• Molecular Formula: C106H76BBr2ClIN5O2
• Molecular Weight: 1784.78 g/mol
• Exact Mass: 1781.32
• IUPAC Name: 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: Brc1cccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.Brc1cccc(I)c1.CC1(C)OB(c2cccc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.c1ccc2c3c(ccc2c1)Cc1ccc2ccccc2c1-3
• InChI: InChI=1S/C32H28BNO2.C26H16BrN.C21H14ClN3.C21H14.C6H4BrI/c1-31(2)32(3,4)36-33(35-31)23-12-9-13-24(20-23)34-27-18-16-21-10-5-7-14-25(21)29(27)30-26-15-8-6-11-22(26)17-19-28(30)34;27-19-8-5-9-20(16-19)28-23-14-12-17-6-1-3-10-21(17)25(23)26-22-11-4-2-7-18(22)13-15-24(26)28;22-21-24-19(17-9-5-2-6-10-17)23-20(25-21)18-13-11-16(12-14-18)15-7-3-1-4-8-15;1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)20(16)18;7-5-2-1-3-6(8)4-5/h5-20H,1-4H3;1-16H;1-14H;1-12H,13H2;1-4H
• InChIKey: HVJHHLUJRWQHIP-UHFFFAOYSA-N
• XLogP: 29.39
• TPSA: 66.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1784.78
LogP ≤ 5	29.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 158598815) is 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Brc1cccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.Brc1cccc(I)c1.CC1(C)OB(c2cccc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.c1ccc2c3c(ccc2c1)Cc1ccc2ccccc2c1-3.

What is the InChIKey of 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is HVJHHLUJRWQHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BNO2.C26H16BrN.C21H14ClN3.C21H14.C6H4BrI/c1-31(2)32(3,4)36-33(35-31)23-12-9-13-24(20-23)34-27-18-16-21-10-5-7-14-25(21)29(27)30-26-15-8-6-11-22(26)17-19-28(30)34;27-19-8-5-9-20(16-19)28-23-14-12-17-6-1-3-10-21(17)25(23)26-22-11-4-2-7-18(22)13-15-24(26)28;22-21-24-19(17-9-5-2-6-10-17)23-20(25-21)18-13-11-16(12-14-18)15-7-3-1-4-8-15;1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)20(16)18;7-5-2-1-3-6(8)4-5/h5-20H,1-4H3;1-16H;1-14H;1-12H,13H2;1-4H.

What are the key properties of 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 1784.78 g/mol, XLogP of 29.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-iodobenzene;12-(3-bromophenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-chloro-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 158598815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).