17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene

C49H40BNO2 — CID 153123754

About 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene

17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene (PubChem CID 153123754) has the molecular formula C49H40BNO2 and a molecular weight of 685.68 g/mol. Its IUPAC name is 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene
• PubChem CID: 153123754
• Molecular Formula: C49H40BNO2
• Molecular Weight: 685.68 g/mol
• Exact Mass: 685.32
• IUPAC Name: 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene
• SMILES: CC1(C)c2cc3c(cc2-c2cc4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5n(-c5ccccc5)c4cc21)c1ccccc1c1ccc2ccccc2c13
• InChI: InChI=1S/C49H40BNO2/c1-47(2)42-27-41-37(34-19-13-12-18-33(34)36-22-20-29-14-10-11-17-32(29)46(36)41)25-38(42)39-26-40-35-23-21-30(50-52-48(3,4)49(5,6)53-50)24-44(35)51(45(40)28-43(39)47)31-15-8-7-9-16-31/h7-28H,1-6H3
• InChIKey: VVJSQEHTJVJQGI-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.68
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene?

The IUPAC name of 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene (CID 153123754) is 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene.

What is the SMILES notation for 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene?

The canonical SMILES for 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene is CC1(C)c2cc3c(cc2-c2cc4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5n(-c5ccccc5)c4cc21)c1ccccc1c1ccc2ccccc2c13.

What is the InChIKey of 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene?

The InChIKey is VVJSQEHTJVJQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40BNO2/c1-47(2)42-27-41-37(34-19-13-12-18-33(34)36-22-20-29-14-10-11-17-32(29)46(36)41)25-38(42)39-26-40-35-23-21-30(50-52-48(3,4)49(5,6)53-50)24-44(35)51(45(40)28-43(39)47)31-15-8-7-9-16-31/h7-28H,1-6H3.

What are the key properties of 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene?

17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene has a molecular weight of 685.68 g/mol, XLogP of 12.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17,17-dimethyl-13-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4(16),5,7(12),8,10,14,19,21(30),22,24,26,28,31,33,35-heptadecaene is sourced from PubChem (CID 153123754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).