10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene

C32H28BNO2 — CID 140808006

About 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene

10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene (PubChem CID 140808006) has the molecular formula C32H28BNO2 and a molecular weight of 469.39 g/mol. Its IUPAC name is 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
• PubChem CID: 140808006
• Molecular Formula: C32H28BNO2
• Molecular Weight: 469.39 g/mol
• Exact Mass: 469.22
• IUPAC Name: 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
• SMILES: CC1(C)OB(c2ccc3c(ccc4cc5c(cc43)c3ccccc3n5-c3ccccc3)c2)OC1(C)C
• InChI: InChI=1S/C32H28BNO2/c1-31(2)32(3,4)36-33(35-31)23-16-17-25-21(18-23)14-15-22-19-30-28(20-27(22)25)26-12-8-9-13-29(26)34(30)24-10-6-5-7-11-24/h5-20H,1-4H3
• InChIKey: ZWLPZABJGLFJRG-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.39
LogP ≤ 5	7.39
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 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?

The IUPAC name of 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene (CID 140808006) is 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene.

What is the SMILES notation for 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?

The canonical SMILES for 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene is CC1(C)OB(c2ccc3c(ccc4cc5c(cc43)c3ccccc3n5-c3ccccc3)c2)OC1(C)C.

What is the InChIKey of 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?

The InChIKey is ZWLPZABJGLFJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BNO2/c1-31(2)32(3,4)36-33(35-31)23-16-17-25-21(18-23)14-15-22-19-30-28(20-27(22)25)26-12-8-9-13-29(26)34(30)24-10-6-5-7-11-24/h5-20H,1-4H3.

What are the key properties of 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene?

10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene has a molecular weight of 469.39 g/mol, XLogP of 7.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene is sourced from PubChem (CID 140808006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).