4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene

C58H43BN2 — CID 174016584

About 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene

4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene (PubChem CID 174016584) has the molecular formula C58H43BN2 and a molecular weight of 778.81 g/mol. Its IUPAC name is 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene
• PubChem CID: 174016584
• Molecular Formula: C58H43BN2
• Molecular Weight: 778.81 g/mol
• Exact Mass: 778.35
• IUPAC Name: 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene
• SMILES: CC1(C)c2ccccc2-c2c1cc1c3c2-c2cc(-c4ccccc4)ccc2N(c2cccc(-c4ccccc4)c2)B3c2cccc3c2N1c1cc2ccccc2cc1C3(C)C
• InChI: InChI=1S/C58H43BN2/c1-57(2)45-26-14-13-25-43(45)53-48(57)35-52-55-54(53)44-32-41(37-19-9-6-10-20-37)29-30-50(44)61(42-24-15-23-38(31-42)36-17-7-5-8-18-36)59(55)49-28-16-27-46-56(49)60(52)51-34-40-22-12-11-21-39(40)33-47(51)58(46,3)4/h5-35H,1-4H3
• InChIKey: BSRRPABIZCHTIU-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.81
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene?

The IUPAC name of 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene (CID 174016584) is 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene.

What is the SMILES notation for 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene?

The canonical SMILES for 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene is CC1(C)c2ccccc2-c2c1cc1c3c2-c2cc(-c4ccccc4)ccc2N(c2cccc(-c4ccccc4)c2)B3c2cccc3c2N1c1cc2ccccc2cc1C3(C)C.

What is the InChIKey of 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene?

The InChIKey is BSRRPABIZCHTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43BN2/c1-57(2)45-26-14-13-25-43(45)53-48(57)35-52-55-54(53)44-32-41(37-19-9-6-10-20-37)29-30-50(44)61(42-24-15-23-38(31-42)36-17-7-5-8-18-36)59(55)49-28-16-27-46-56(49)60(52)51-34-40-22-12-11-21-39(40)33-47(51)58(46,3)4/h5-35H,1-4H3.

What are the key properties of 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene?

4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene has a molecular weight of 778.81 g/mol, XLogP of 13.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 174016584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).