19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene

C52H57B2N — CID 174046372

About 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene

19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene (PubChem CID 174046372) has the molecular formula C52H57B2N and a molecular weight of 717.66 g/mol. Its IUPAC name is 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene.

Molecular Properties

• Compound Name: 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene
• PubChem CID: 174046372
• Molecular Formula: C52H57B2N
• Molecular Weight: 717.66 g/mol
• Exact Mass: 717.47
• IUPAC Name: 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene
• SMILES: Cc1cc(C)c(B2c3cc4c(cc3N3c5cc6c(cc5B(c5c(C)cc(C)cc5C)c5cc(C(C)(C)C)cc2c53)C2CCC6CC2)C2CCC4CC2)c(C)c1
• InChI: InChI=1S/C52H57B2N/c1-28-18-30(3)49(31(4)19-28)53-43-24-39-34-10-14-36(15-11-34)41(39)26-47(43)55-48-27-42-37-16-12-35(13-17-37)40(42)25-44(48)54(50-32(5)20-29(2)21-33(50)6)46-23-38(52(7,8)9)22-45(53)51(46)55/h18-27,34-37H,10-17H2,1-9H3
• InChIKey: LDCWKPDMKGGBON-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.66
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene?

The IUPAC name of 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene (CID 174046372) is 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene.

What is the SMILES notation for 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene?

The canonical SMILES for 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene is Cc1cc(C)c(B2c3cc4c(cc3N3c5cc6c(cc5B(c5c(C)cc(C)cc5C)c5cc(C(C)(C)C)cc2c53)C2CCC6CC2)C2CCC4CC2)c(C)c1.

What is the InChIKey of 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene?

The InChIKey is LDCWKPDMKGGBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57B2N/c1-28-18-30(3)49(31(4)19-28)53-43-24-39-34-10-14-36(15-11-34)41(39)26-47(43)55-48-27-42-37-16-12-35(13-17-37)40(42)25-44(48)54(50-32(5)20-29(2)21-33(50)6)46-23-38(52(7,8)9)22-45(53)51(46)55/h18-27,34-37H,10-17H2,1-9H3.

What are the key properties of 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene?

19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene has a molecular weight of 717.66 g/mol, XLogP of 9.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-16,22-bis(2,4,6-trimethylphenyl)-5-aza-16,22-diboranonacyclo[24.2.2.29,12.15,17.02,25.04,23.06,15.08,13.021,31]tritriaconta-2(25),3,6,8(13),14,17(31),18,20,23-nonaene is sourced from PubChem (CID 174046372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).