24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole]

C66H55BN2OSi — CID 174126894

About 24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole]

24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole] (PubChem CID 174126894) has the molecular formula C66H55BN2OSi and a molecular weight of 931.08 g/mol. Its IUPAC name is 24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole]
• PubChem CID: 174126894
• Molecular Formula: C66H55BN2OSi
• Molecular Weight: 931.08 g/mol
• Exact Mass: 930.42
• IUPAC Name: 24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole]
• SMILES: CC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3ccccc3[Si]3(c5ccccc5-c5ccccc53)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C66H55BN2OSi/c1-64(2,3)42-32-33-51(47(37-42)40-20-9-8-10-21-40)68-53-36-41-22-11-12-23-43(41)59-46-26-19-31-58-61(46)69(52-27-15-18-30-57(52)71(58)55-28-16-13-24-44(55)45-25-14-17-29-56(45)71)67(60(53)59)63-62(68)48-38-49-50(39-54(48)70-63)66(6,7)35-34-65(49,4)5/h8-33,36-39H,34-35H2,1-7H3
• InChIKey: NJBXNXQLXBTYJX-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.08
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole]?

The IUPAC name of 24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole] (CID 174126894) is 24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole] is CC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3ccccc3[Si]3(c5ccccc5-c5ccccc53)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole]?

The InChIKey is NJBXNXQLXBTYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55BN2OSi/c1-64(2,3)42-32-33-51(47(37-42)40-20-9-8-10-21-40)68-53-36-41-22-11-12-23-43(41)59-46-26-19-31-58-61(46)69(52-27-15-18-30-57(52)71(58)55-28-16-13-24-44(55)45-25-14-17-29-56(45)71)67(60(53)59)63-62(68)48-38-49-50(39-54(48)70-63)66(6,7)35-34-65(49,4)5/h8-33,36-39H,34-35H2,1-7H3.

What are the key properties of 24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole]?

24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole] has a molecular weight of 931.08 g/mol, XLogP of 13.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 174126894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).