24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene]

C66H49BN2 — CID 174132755

About 24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene]

24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene] (PubChem CID 174132755) has the molecular formula C66H49BN2 and a molecular weight of 880.94 g/mol. Its IUPAC name is 24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene].

Molecular Properties

• Compound Name: 24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene]
• PubChem CID: 174132755
• Molecular Formula: C66H49BN2
• Molecular Weight: 880.94 g/mol
• Exact Mass: 880.40
• IUPAC Name: 24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene]
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2cccc5c2N3c2ccccc2C52c3ccccc3-c3ccccc32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C66H49BN2/c1-64(2,3)42-34-35-57(48(37-42)40-20-7-6-8-21-40)68-59-38-49-46-26-11-14-28-50(46)65(4,5)55(49)39-56(59)67-62-60(68)36-41-22-9-10-23-43(41)61(62)47-27-19-32-54-63(47)69(67)58-33-18-17-31-53(58)66(54)51-29-15-12-24-44(51)45-25-13-16-30-52(45)66/h6-39H,1-5H3
• InChIKey: RDUOCGUUXCVETB-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.94
LogP ≤ 5	15.49
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)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene]?

The IUPAC name of 24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene] (CID 174132755) is 24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene].

What is the SMILES notation for 24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene]?

The canonical SMILES for 24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene] is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2cccc5c2N3c2ccccc2C52c3ccccc3-c3ccccc32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene]?

The InChIKey is RDUOCGUUXCVETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H49BN2/c1-64(2,3)42-34-35-57(48(37-42)40-20-7-6-8-21-40)68-59-38-49-46-26-11-14-28-50(46)65(4,5)55(49)39-56(59)67-62-60(68)36-41-22-9-10-23-43(41)61(62)47-27-19-32-54-63(47)69(67)58-33-18-17-31-53(58)66(54)51-29-15-12-24-44(51)45-25-13-16-30-52(45)66/h6-39H,1-5H3.

What are the key properties of 24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene]?

24-(4-tert-butyl-2-phenylphenyl)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene] has a molecular weight of 880.94 g/mol, XLogP of 15.49, 2 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)-34,34-dimethylspiro[2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene-9,9'-fluorene] is sourced from PubChem (CID 174132755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).