24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene

C66H51BN2 — CID 174126215

About 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene

24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene (PubChem CID 174126215) has the molecular formula C66H51BN2 and a molecular weight of 882.96 g/mol. Its IUPAC name is 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene.

Molecular Properties

• Compound Name: 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene
• PubChem CID: 174126215
• Molecular Formula: C66H51BN2
• Molecular Weight: 882.96 g/mol
• Exact Mass: 882.41
• IUPAC Name: 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc4c(c3B3c5c2cc2ccccc2c5-c2cccc5c2N3c2ccccc2C5(c2ccccc2)c2ccccc2)-c2ccccc2C4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C66H51BN2/c1-64(2,3)46-36-38-55(50(41-46)42-22-9-6-10-23-42)68-57-39-37-53-60(48-30-17-18-32-51(48)65(53,4)5)61(57)67-62-58(68)40-43-24-15-16-29-47(43)59(62)49-31-21-34-54-63(49)69(67)56-35-20-19-33-52(56)66(54,44-25-11-7-12-26-44)45-27-13-8-14-28-45/h6-41H,1-5H3
• InChIKey: WENNHUWZEGLFSN-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.96
LogP ≤ 5	15.51
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 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene?

The IUPAC name of 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene (CID 174126215) is 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene.

What is the SMILES notation for 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene?

The canonical SMILES for 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene is CC(C)(C)c1ccc(N2c3ccc4c(c3B3c5c2cc2ccccc2c5-c2cccc5c2N3c2ccccc2C5(c2ccccc2)c2ccccc2)-c2ccccc2C4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene?

The InChIKey is WENNHUWZEGLFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H51BN2/c1-64(2,3)46-36-38-55(50(41-46)42-22-9-6-10-23-42)68-57-39-37-53-60(48-30-17-18-32-51(48)65(53,4)5)61(57)67-62-58(68)40-43-24-15-16-29-47(43)59(62)49-31-21-34-54-63(49)69(67)56-35-20-19-33-52(56)66(54,44-25-11-7-12-26-44)45-27-13-8-14-28-45/h6-41H,1-5H3.

What are the key properties of 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene?

24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene has a molecular weight of 882.96 g/mol, XLogP of 15.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-9,9-diphenyl-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.028,36.030,35.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(36),30,32,34-heptadecaene is sourced from PubChem (CID 174126215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).