4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C74H61BN2 — CID 168759898

About 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 168759898) has the molecular formula C74H61BN2 and a molecular weight of 989.13 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 168759898
• Molecular Formula: C74H61BN2
• Molecular Weight: 989.13 g/mol
• Exact Mass: 988.49
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: CC(C)(C)c1cc2c(cc1-c1ccccc1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cccc3c1B2c1cc(C(C)(C)C)c(-c2ccccc2)cc1N3c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C74H61BN2/c1-73(2,3)64-48-66-70(46-62(64)54-34-21-11-22-35-54)76(60-42-56(50-26-13-7-14-27-50)40-57(43-60)51-28-15-8-16-29-51)68-38-25-39-69-72(68)75(66)67-49-65(74(4,5)6)63(55-36-23-12-24-37-55)47-71(67)77(69)61-44-58(52-30-17-9-18-31-52)41-59(45-61)53-32-19-10-20-33-53/h7-49H,1-6H3
• InChIKey: HNGHEHFSVZMMNG-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.13
LogP ≤ 5	18.37
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 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 168759898) is 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is CC(C)(C)c1cc2c(cc1-c1ccccc1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cccc3c1B2c1cc(C(C)(C)C)c(-c2ccccc2)cc1N3c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is HNGHEHFSVZMMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H61BN2/c1-73(2,3)64-48-66-70(46-62(64)54-34-21-11-22-35-54)76(60-42-56(50-26-13-7-14-27-50)40-57(43-60)51-28-15-8-16-29-51)68-38-25-39-69-72(68)75(66)67-49-65(74(4,5)6)63(55-36-23-12-24-37-55)47-71(67)77(69)61-44-58(52-30-17-9-18-31-52)41-59(45-61)53-32-19-10-20-33-53/h7-49H,1-6H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 989.13 g/mol, XLogP of 18.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 168759898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).