4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C51H47BN2 — CID 163653205

About 4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 163653205) has the molecular formula C51H47BN2 and a molecular weight of 698.76 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 163653205
• Molecular Formula: C51H47BN2
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.38
• IUPAC Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1ccccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C51H47BN2/c1-34-28-47-49-48(29-34)54(42-31-37(35-16-10-8-11-17-35)30-38(32-42)36-18-12-9-13-19-36)45-21-15-14-20-43(45)52(49)44-33-40(51(5,6)7)24-27-46(44)53(47)41-25-22-39(23-26-41)50(2,3)4/h8-33H,1-7H3
• InChIKey: INZFKNPIEGHFBX-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	12.01
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)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 163653205) is 4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1ccccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is INZFKNPIEGHFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47BN2/c1-34-28-47-49-48(29-34)54(42-31-37(35-16-10-8-11-17-35)30-38(32-42)36-18-12-9-13-19-36)45-21-15-14-20-43(45)52(49)44-33-40(51(5,6)7)24-27-46(44)53(47)41-25-22-39(23-26-41)50(2,3)4/h8-33H,1-7H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 698.76 g/mol, XLogP of 12.01, 4 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)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 163653205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).