4-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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

C50H47BN4O — CID 156629800

About 4-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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 156629800) has the molecular formula C50H47BN4O and a molecular weight of 730.77 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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: 156629800
• Molecular Formula: C50H47BN4O
• Molecular Weight: 730.77 g/mol
• Exact Mass: 730.38
• IUPAC Name: 4-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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: Cc1cc(C)c(N2c3ccc(Oc4ccccn4)cc3B3c4cc(-c5cc(C(C)(C)C)ccn5)ccc4N(c4c(C)cc(C)cc4C)c4cccc2c43)c(C)c1
• InChI: InChI=1S/C50H47BN4O/c1-30-23-32(3)48(33(4)24-30)54-42-18-16-36(41-28-37(20-22-52-41)50(7,8)9)27-39(42)51-40-29-38(56-46-15-10-11-21-53-46)17-19-43(40)55(45-14-12-13-44(54)47(45)51)49-34(5)25-31(2)26-35(49)6/h10-29H,1-9H3
• InChIKey: JNJRJMDKWBYGBU-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.77
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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 156629800) is 4-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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 Cc1cc(C)c(N2c3ccc(Oc4ccccn4)cc3B3c4cc(-c5cc(C(C)(C)C)ccn5)ccc4N(c4c(C)cc(C)cc4C)c4cccc2c43)c(C)c1.

What is the InChIKey of 4-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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 JNJRJMDKWBYGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47BN4O/c1-30-23-32(3)48(33(4)24-30)54-42-18-16-36(41-28-37(20-22-52-41)50(7,8)9)27-39(42)51-40-29-38(56-46-15-10-11-21-53-46)17-19-43(40)55(45-14-12-13-44(54)47(45)51)49-34(5)25-31(2)26-35(49)6/h10-29H,1-9H3.

What are the key properties of 4-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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 730.77 g/mol, XLogP of 11.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-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 156629800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).