5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene

C50H31BN5+ — CID 174069383

About 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene

5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene (PubChem CID 174069383) has the molecular formula C50H31BN5+ and a molecular weight of 712.65 g/mol. Its IUPAC name is 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene.

Molecular Properties

• Compound Name: 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene
• PubChem CID: 174069383
• Molecular Formula: C50H31BN5+
• Molecular Weight: 712.65 g/mol
• Exact Mass: 712.27
• IUPAC Name: 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene
• SMILES: C1=CC2=[N+](c3ccccc3)c3cc4c5c6c(cc4c4c3N(C2C=C1)n1ccc2cccc-4c21)N(c1ccccc1)c1ccccc1B6n1ccc2cccc-5c21
• InChI: InChI=1S/C50H31BN5/c1-3-15-33(16-4-1)54-40-22-8-7-21-39(40)51-47-43(54)29-38-37(45(47)35-19-11-13-31-25-27-52(51)48(31)35)30-44-50-46(38)36-20-12-14-32-26-28-53(49(32)36)56(50)42-24-10-9-23-41(42)55(44)34-17-5-2-6-18-34/h1-30,42H/q+1
• InChIKey: YIZVUVZZQIQMKC-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 19.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.65
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene?

The IUPAC name of 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene (CID 174069383) is 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene.

What is the SMILES notation for 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene?

The canonical SMILES for 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene is C1=CC2=[N+](c3ccccc3)c3cc4c5c6c(cc4c4c3N(C2C=C1)n1ccc2cccc-4c21)N(c1ccccc1)c1ccccc1B6n1ccc2cccc-5c21.

What is the InChIKey of 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene?

The InChIKey is YIZVUVZZQIQMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31BN5/c1-3-15-33(16-4-1)54-40-22-8-7-21-39(40)51-47-43(54)29-38-37(45(47)35-19-11-13-31-25-27-52(51)48(31)35)30-44-50-46(38)36-20-12-14-32-26-28-53(49(32)36)56(50)42-24-10-9-23-41(42)55(44)34-17-5-2-6-18-34/h1-30,42H/q+1.

What are the key properties of 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene?

5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene has a molecular weight of 712.65 g/mol, XLogP of 10.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,25-diphenyl-12,13,25,33-tetraza-5-azonia-32-boradodecacyclo[22.16.1.14,12.113,16.133,36.02,22.06,11.026,31.032,41.020,43.021,44.040,42]tetratetraconta-1,3,5,7,9,14,16(43),17,19,21(44),22,24(41),26,28,30,34,36(42),37,39-nonadecaene is sourced from PubChem (CID 174069383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).