8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C88H68BBrN12O2 — CID 157084442

About 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 157084442) has the molecular formula C88H68BBrN12O2 and a molecular weight of 1416.31 g/mol. Its IUPAC name is 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 157084442
• Molecular Formula: C88H68BBrN12O2
• Molecular Weight: 1416.31 g/mol
• Exact Mass: 1414.49
• IUPAC Name: 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: Brc1ccc(-c2nc3c(nc4ccccn43)c3ccccc23)cc1.C.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C.[CH3-].c1ccc2c(c1)c(-c1ccc(-c3ccc(-c4nc5c(nc6ccccn65)c5ccccc45)cc3)cc1)nc1c2c[n+]2ccccn12
• InChI: InChI=1S/C40H25N6.C26H24BN3O2.C20H12BrN3.CH4.CH3/c1-2-10-31-30(9-1)34-25-44-22-7-8-24-46(44)39(34)42-36(31)28-18-14-26(15-19-28)27-16-20-29(21-17-27)37-32-11-3-4-12-33(32)38-40(43-37)45-23-6-5-13-35(45)41-38;1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;21-14-10-8-13(9-11-14)18-15-5-1-2-6-16(15)19-20(23-18)24-12-4-3-7-17(24)22-19;;/h1-25H;5-16H,1-4H3;1-12H;1H4;1H3/q+1;;;;-1
• InChIKey: OVCMKPSFBYOWQY-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 130.43 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.31
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 157084442) is 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is Brc1ccc(-c2nc3c(nc4ccccn43)c3ccccc23)cc1.C.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C.[CH3-].c1ccc2c(c1)c(-c1ccc(-c3ccc(-c4nc5c(nc6ccccn65)c5ccccc45)cc3)cc1)nc1c2c[n+]2ccccn12.

What is the InChIKey of 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is OVCMKPSFBYOWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N6.C26H24BN3O2.C20H12BrN3.CH4.CH3/c1-2-10-31-30(9-1)34-25-44-22-7-8-24-46(44)39(34)42-36(31)28-18-14-26(15-19-28)27-16-20-29(21-17-27)37-32-11-3-4-12-33(32)38-40(43-37)45-23-6-5-13-35(45)41-38;1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;21-14-10-8-13(9-11-14)18-15-5-1-2-6-16(15)19-20(23-18)24-12-4-3-7-17(24)22-19;;/h1-25H;5-16H,1-4H3;1-12H;1H4;1H3/q+1;;;;-1.

What are the key properties of 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 1416.31 g/mol, XLogP of 20.13, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 157084442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).