15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

C26H24BNO2 — CID 123495729

About 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene

15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (PubChem CID 123495729) has the molecular formula C26H24BNO2 and a molecular weight of 393.30 g/mol. Its IUPAC name is 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene.

Molecular Properties

• Compound Name: 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
• PubChem CID: 123495729
• Molecular Formula: C26H24BNO2
• Molecular Weight: 393.30 g/mol
• Exact Mass: 393.19
• IUPAC Name: 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
• SMILES: CC1(C)OB(c2cc3ccc4cccc5c4c3c(c2)n5-c2ccccc2)OC1(C)C
• InChI: InChI=1S/C26H24BNO2/c1-25(2)26(3,4)30-27(29-25)19-15-18-14-13-17-9-8-12-21-23(17)24(18)22(16-19)28(21)20-10-6-5-7-11-20/h5-16H,1-4H3
• InChIKey: NPVBUTIJMLDZHR-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.30
LogP ≤ 5	5.67
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 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?

The IUPAC name of 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene (CID 123495729) is 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene.

What is the SMILES notation for 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?

The canonical SMILES for 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene is CC1(C)OB(c2cc3ccc4cccc5c4c3c(c2)n5-c2ccccc2)OC1(C)C.

What is the InChIKey of 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?

The InChIKey is NPVBUTIJMLDZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BNO2/c1-25(2)26(3,4)30-27(29-25)19-15-18-14-13-17-9-8-12-21-23(17)24(18)22(16-19)28(21)20-10-6-5-7-11-20/h5-16H,1-4H3.

What are the key properties of 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene?

15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene has a molecular weight of 393.30 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene is sourced from PubChem (CID 123495729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).