14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene

C66H79BN2 — CID 167391615

About 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene

14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene (PubChem CID 167391615) has the molecular formula C66H79BN2 and a molecular weight of 911.18 g/mol. Its IUPAC name is 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene.

Molecular Properties

• Compound Name: 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene
• PubChem CID: 167391615
• Molecular Formula: C66H79BN2
• Molecular Weight: 911.18 g/mol
• Exact Mass: 910.63
• IUPAC Name: 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(C(C)(C)C)cc2c53)C(C)(C)CC6(C)C)C(C)(C)CC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C66H79BN2/c1-59(2,3)41-24-27-53(44(30-41)40-22-20-19-21-23-40)69-55-37-50-48(64(13,14)39-66(50,17)18)35-52(55)67-51-34-47-49(65(15,16)38-63(47,11)12)36-54(51)68(56-31-42(60(4,5)6)32-57(69)58(56)67)43-25-26-45-46(33-43)62(9,10)29-28-61(45,7)8/h19-27,30-37H,28-29,38-39H2,1-18H3
• InChIKey: QLJQNLDQTUIQLW-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.18
LogP ≤ 5	16.30
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 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

The IUPAC name of 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene (CID 167391615) is 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene.

What is the SMILES notation for 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

The canonical SMILES for 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(C(C)(C)C)cc2c53)C(C)(C)CC6(C)C)C(C)(C)CC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

The InChIKey is QLJQNLDQTUIQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H79BN2/c1-59(2,3)41-24-27-53(44(30-41)40-22-20-19-21-23-40)69-55-37-50-48(64(13,14)39-66(50,17)18)35-52(55)67-51-34-47-49(65(15,16)38-63(47,11)12)36-54(51)68(56-31-42(60(4,5)6)32-57(69)58(56)67)43-25-26-45-46(33-43)62(9,10)29-28-61(45,7)8/h19-27,30-37H,28-29,38-39H2,1-18H3.

What are the key properties of 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene has a molecular weight of 911.18 g/mol, XLogP of 16.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene is sourced from PubChem (CID 167391615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).