4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C62H67BN2 — CID 168845294

About 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 168845294) has the molecular formula C62H67BN2 and a molecular weight of 851.04 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 168845294
• Molecular Formula: C62H67BN2
• Molecular Weight: 851.04 g/mol
• Exact Mass: 850.54
• IUPAC Name: 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)c5ccccc5)ccc4N(c4ccc(C(C)(C)c5ccccc5)cc4)c4cc(C5CCCCC5)cc2c43)cc1
• InChI: InChI=1S/C62H67BN2/c1-59(2,3)44-26-32-50(33-27-44)64-54-36-30-48(60(4,5)6)40-52(54)63-53-41-49(62(9,10)46-24-18-13-19-25-46)31-37-55(53)65(57-39-43(38-56(64)58(57)63)42-20-14-11-15-21-42)51-34-28-47(29-35-51)61(7,8)45-22-16-12-17-23-45/h12-13,16-19,22-42H,11,14-15,20-21H2,1-10H3
• InChIKey: VHNKEFMTCRULEV-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.04
LogP ≤ 5	15.06
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 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 168845294) is 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)c5ccccc5)ccc4N(c4ccc(C(C)(C)c5ccccc5)cc4)c4cc(C5CCCCC5)cc2c43)cc1.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is VHNKEFMTCRULEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67BN2/c1-59(2,3)44-26-32-50(33-27-44)64-54-36-30-48(60(4,5)6)40-52(54)63-53-41-49(62(9,10)46-24-18-13-19-25-46)31-37-55(53)65(57-39-43(38-56(64)58(57)63)42-20-14-11-15-21-42)51-34-28-47(29-35-51)61(7,8)45-22-16-12-17-23-45/h12-13,16-19,22-42H,11,14-15,20-21H2,1-10H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 851.04 g/mol, XLogP of 15.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 168845294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).