28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene

C52H28B2N2 — CID 169075659

About 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene

28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene (PubChem CID 169075659) has the molecular formula C52H28B2N2 and a molecular weight of 702.43 g/mol. Its IUPAC name is 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene.

Molecular Properties

• Compound Name: 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene
• PubChem CID: 169075659
• Molecular Formula: C52H28B2N2
• Molecular Weight: 702.43 g/mol
• Exact Mass: 702.24
• IUPAC Name: 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene
• SMILES: c1ccc(N2c3cccc4c3B(c3ccccc3-4)c3cc4ccc5c6c(cc7ccc(c32)c4c75)B2c3ccccc3-c3ccc4c5ccccc5n-6c4c32)cc1
• InChI: InChI=1S/C52H28B2N2/c1-2-11-31(12-3-1)55-45-20-10-16-35-32-13-4-7-17-40(32)53(48(35)45)42-27-29-22-24-39-47-30(21-23-38(46(29)47)50(42)55)28-43-51(39)56-44-19-9-6-15-34(44)37-26-25-36-33-14-5-8-18-41(33)54(43)49(36)52(37)56/h1-28H
• InChIKey: BECYXOBLIXODTN-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.43
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene?

The IUPAC name of 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene (CID 169075659) is 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene.

What is the SMILES notation for 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene?

The canonical SMILES for 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene is c1ccc(N2c3cccc4c3B(c3ccccc3-4)c3cc4ccc5c6c(cc7ccc(c32)c4c75)B2c3ccccc3-c3ccc4c5ccccc5n-6c4c32)cc1.

What is the InChIKey of 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene?

The InChIKey is BECYXOBLIXODTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28B2N2/c1-2-11-31(12-3-1)55-45-20-10-16-35-32-13-4-7-17-40(32)53(48(35)45)42-27-29-22-24-39-47-30(21-23-38(46(29)47)50(42)55)28-43-51(39)56-44-19-9-6-15-34(44)37-26-25-36-33-14-5-8-18-41(33)54(43)49(36)52(37)56/h1-28H.

What are the key properties of 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene?

28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene has a molecular weight of 702.43 g/mol, XLogP of 8.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 28-phenyl-3,28-diaza-20,40-diboratetradecacyclo[24.19.2.210,13.129,33.02,21.03,11.04,9.012,20.014,19.023,46.027,41.034,39.043,47.040,48]pentaconta-1,4,6,8,10,12,14,16,18,21,23(46),24,26,29,31,33(48),34,36,38,41,43(47),44,49-tricosaene is sourced from PubChem (CID 169075659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).