4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene

C31H26BNO3 — CID 174101803

About 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene

4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene (PubChem CID 174101803) has the molecular formula C31H26BNO3 and a molecular weight of 471.37 g/mol. Its IUPAC name is 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene.

Molecular Properties

• Compound Name: 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene
• PubChem CID: 174101803
• Molecular Formula: C31H26BNO3
• Molecular Weight: 471.37 g/mol
• Exact Mass: 471.20
• IUPAC Name: 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene
• SMILES: CC1(C)OB(c2ccc3ccc4c5nc(-c6ccccc6)oc5c5ccccc5c4c3c2)OC1(C)C
• InChI: InChI=1S/C31H26BNO3/c1-30(2)31(3,4)36-32(35-30)21-16-14-19-15-17-24-26(25(19)18-21)22-12-8-9-13-23(22)28-27(24)33-29(34-28)20-10-6-5-7-11-20/h5-18H,1-4H3
• InChIKey: ZBJUCTALESVQIW-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 44.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.37
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene?

The IUPAC name of 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene (CID 174101803) is 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene.

What is the SMILES notation for 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene?

The canonical SMILES for 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene is CC1(C)OB(c2ccc3ccc4c5nc(-c6ccccc6)oc5c5ccccc5c4c3c2)OC1(C)C.

What is the InChIKey of 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene?

The InChIKey is ZBJUCTALESVQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BNO3/c1-30(2)31(3,4)36-32(35-30)21-16-14-19-15-17-24-26(25(19)18-21)22-12-8-9-13-23(22)28-27(24)33-29(34-28)20-10-6-5-7-11-20/h5-18H,1-4H3.

What are the key properties of 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene?

4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene has a molecular weight of 471.37 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene is sourced from PubChem (CID 174101803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).