4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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

C57H60BN3 — CID 177263931

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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 177263931) has the molecular formula C57H60BN3 and a molecular weight of 797.94 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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: 177263931
• Molecular Formula: C57H60BN3
• Molecular Weight: 797.94 g/mol
• Exact Mass: 797.49
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5ccc(-c6ccccc6)nc5)cc2c43)cc1
• InChI: InChI=1S/C57H60BN3/c1-54(2,3)40-19-25-44(26-20-40)60-49-30-23-42(56(7,8)9)34-46(49)58-47-35-43(57(10,11)12)24-31-50(47)61(45-27-21-41(22-28-45)55(4,5)6)52-33-39(32-51(60)53(52)58)38-18-29-48(59-36-38)37-16-14-13-15-17-37/h13-36H,1-12H3
• InChIKey: KABOCUXHMSPHSA-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.94
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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 177263931) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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 CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5ccc(-c6ccccc6)nc5)cc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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 KABOCUXHMSPHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60BN3/c1-54(2,3)40-19-25-44(26-20-40)60-49-30-23-42(56(7,8)9)34-46(49)58-47-35-43(57(10,11)12)24-31-50(47)61(45-27-21-41(22-28-45)55(4,5)6)52-33-39(32-51(60)53(52)58)38-18-29-48(59-36-38)37-16-14-13-15-17-37/h13-36H,1-12H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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 797.94 g/mol, XLogP of 13.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(6-phenyl-3-pyridinyl)-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 177263931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).