4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C54H61BN2 — CID 174006881

About 4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 174006881) has the molecular formula C54H61BN2 and a molecular weight of 748.91 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 174006881
• Molecular Formula: C54H61BN2
• Molecular Weight: 748.91 g/mol
• Exact Mass: 748.49
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1cc(C)cc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4cc(C)cc(C)c4)c4cc(C56CC7CCC8(C7)CC(C5)C8C6)cc2c43)c1
• InChI: InChI=1S/C54H61BN2/c1-32-17-33(2)20-41(19-32)56-46-13-11-38(51(5,6)7)23-44(46)55-45-24-39(52(8,9)10)12-14-47(45)57(42-21-34(3)18-35(4)22-42)49-26-40(25-48(56)50(49)55)54-28-36-15-16-53(27-36)29-37(30-54)43(53)31-54/h11-14,17-26,36-37,43H,15-16,27-31H2,1-10H3
• InChIKey: OUILOQZXXBPBLF-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.91
LogP ≤ 5	12.46
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-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 174006881) is 4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc(C)cc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4cc(C)cc(C)c4)c4cc(C56CC7CCC8(C7)CC(C5)C8C6)cc2c43)c1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is OUILOQZXXBPBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61BN2/c1-32-17-33(2)20-41(19-32)56-46-13-11-38(51(5,6)7)23-44(46)55-45-24-39(52(8,9)10)12-14-47(45)57(42-21-34(3)18-35(4)22-42)49-26-40(25-48(56)50(49)55)54-28-36-15-16-53(27-36)29-37(30-54)43(53)31-54/h11-14,17-26,36-37,43H,15-16,27-31H2,1-10H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,18-ditert-butyl-8,14-bis(3,5-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 748.91 g/mol, XLogP of 12.46, 3 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-dimethylphenyl)-11-(6-tetracyclo[6.2.1.13,6.01,4]dodecanyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 174006881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).