14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C42H32BNO2 — CID 163578756

About 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 163578756) has the molecular formula C42H32BNO2 and a molecular weight of 593.54 g/mol. Its IUPAC name is 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 163578756
• Molecular Formula: C42H32BNO2
• Molecular Weight: 593.54 g/mol
• Exact Mass: 593.25
• IUPAC Name: 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: CC1(C)COB(c2ccc(-c3nc4ccccc4c4cc5c(cc34)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)O1
• InChI: InChI=1S/C42H32BNO2/c1-41(2)27-45-43(46-41)31-23-21-28(22-24-31)40-36-26-38-35(25-34(36)33-18-10-12-20-39(33)44-40)32-17-9-11-19-37(32)42(38,29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-26H,27H2,1-2H3
• InChIKey: GFTFPKKZNSNLCJ-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	8.94
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 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 163578756) is 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1(C)COB(c2ccc(-c3nc4ccccc4c4cc5c(cc34)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)O1.

What is the InChIKey of 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is GFTFPKKZNSNLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32BNO2/c1-41(2)27-45-43(46-41)31-23-21-28(22-24-31)40-36-26-38-35(25-34(36)33-18-10-12-20-39(33)44-40)32-17-9-11-19-37(32)42(38,29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-26H,27H2,1-2H3.

What are the key properties of 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 593.54 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 163578756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).