12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C33H28BNO2 — CID 140788226

About 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 140788226) has the molecular formula C33H28BNO2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
• PubChem CID: 140788226
• Molecular Formula: C33H28BNO2
• Molecular Weight: 481.40 g/mol
• Exact Mass: 481.22
• IUPAC Name: 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
• SMILES: CC1(C)OB(c2cc3c(-c4ccccc4)nc4c5ccccc5ccc4c3c3ccccc23)OC1(C)C
• InChI: InChI=1S/C33H28BNO2/c1-32(2)33(3,4)37-34(36-32)28-20-27-29(25-17-11-10-16-24(25)28)26-19-18-21-12-8-9-15-23(21)31(26)35-30(27)22-13-6-5-7-14-22/h5-20H,1-4H3
• InChIKey: ZPYFFQBKLQADIJ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	7.66
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 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The IUPAC name of 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 140788226) is 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

What is the SMILES notation for 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The canonical SMILES for 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is CC1(C)OB(c2cc3c(-c4ccccc4)nc4c5ccccc5ccc4c3c3ccccc23)OC1(C)C.

What is the InChIKey of 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

The InChIKey is ZPYFFQBKLQADIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BNO2/c1-32(2)33(3,4)37-34(36-32)28-20-27-29(25-17-11-10-16-24(25)28)26-19-18-21-12-8-9-15-23(21)31(26)35-30(27)22-13-6-5-7-14-22/h5-20H,1-4H3.

What are the key properties of 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?

12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 481.40 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 140788226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).