11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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

C62H65BN2 — CID 167391827

About 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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

11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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 167391827) has the molecular formula C62H65BN2 and a molecular weight of 849.03 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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: 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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: 167391827
• Molecular Formula: C62H65BN2
• Molecular Weight: 849.03 g/mol
• Exact Mass: 848.52
• IUPAC Name: 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CC3(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C62H65BN2/c1-38-28-55-57-56(29-38)65(52-27-25-43(58(3,4)5)31-44(52)41-22-18-15-19-23-41)54-35-48-46(60(8,9)37-62(48,12)13)33-50(54)63(57)49-32-45-47(61(10,11)36-59(45,6)7)34-53(49)64(55)51-26-24-42(30-39(51)2)40-20-16-14-17-21-40/h14-35H,36-37H2,1-13H3
• InChIKey: PTQYHNWMZPOTKP-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.03
LogP ≤ 5	14.94
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 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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 167391827) is 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CC3(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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 PTQYHNWMZPOTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65BN2/c1-38-28-55-57-56(29-38)65(52-27-25-43(58(3,4)5)31-44(52)41-22-18-15-19-23-41)54-35-48-46(60(8,9)37-62(48,12)13)33-50(54)63(57)49-32-45-47(61(10,11)36-59(45,6)7)34-53(49)64(55)51-26-24-42(30-39(51)2)40-20-16-14-17-21-40/h14-35H,36-37H2,1-13H3.

What are the key properties of 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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?

11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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 849.03 g/mol, XLogP of 14.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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 167391827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).