15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene

C52H30B2N2 — CID 169075688

About 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene

15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene (PubChem CID 169075688) has the molecular formula C52H30B2N2 and a molecular weight of 704.45 g/mol. Its IUPAC name is 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene.

Molecular Properties

• Compound Name: 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene
• PubChem CID: 169075688
• Molecular Formula: C52H30B2N2
• Molecular Weight: 704.45 g/mol
• Exact Mass: 704.26
• IUPAC Name: 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene
• SMILES: c1ccc(B2c3cccc4c3B(c3ccccc3-4)c3c2c2cccc4c2c2c3cccc2c2c4n3c4ccccc4c4cccc(c43)n2-c2ccccc2)cc1
• InChI: InChI=1S/C52H30B2N2/c1-3-15-31(16-4-1)53-42-28-13-21-35-33-19-7-9-27-41(33)54(47(35)42)49-38-24-12-25-39-46(38)45-37(48(49)53)23-11-26-40(45)52-51(39)55(32-17-5-2-6-18-32)44-30-14-22-36-34-20-8-10-29-43(34)56(52)50(36)44/h1-30H
• InChIKey: WSAYHQOMJZRRAX-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 9.34 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.45
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene?

The IUPAC name of 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene (CID 169075688) is 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene.

What is the SMILES notation for 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene?

The canonical SMILES for 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene is c1ccc(B2c3cccc4c3B(c3ccccc3-4)c3c2c2cccc4c2c2c3cccc2c2c4n3c4ccccc4c4cccc(c43)n2-c2ccccc2)cc1.

What is the InChIKey of 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene?

The InChIKey is WSAYHQOMJZRRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30B2N2/c1-3-15-31(16-4-1)53-42-28-13-21-35-33-19-7-9-27-41(33)54(47(35)42)49-38-24-12-25-39-46(38)45-37(48(49)53)23-11-26-40(45)52-51(39)55(32-17-5-2-6-18-32)44-30-14-22-36-34-20-8-10-29-43(34)56(52)50(36)44/h1-30H.

What are the key properties of 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene?

15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene has a molecular weight of 704.45 g/mol, XLogP of 8.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene is sourced from PubChem (CID 169075688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).