[4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane

C33H27NSi — CID 153432798

About [4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane

[4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane (PubChem CID 153432798) has the molecular formula C33H27NSi and a molecular weight of 465.67 g/mol. Its IUPAC name is [4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane
• PubChem CID: 153432798
• Molecular Formula: C33H27NSi
• Molecular Weight: 465.67 g/mol
• Exact Mass: 465.19
• IUPAC Name: [4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane
• SMILES: C[Si](C)(C)c1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4c4ccccc4c32)cc1
• InChI: InChI=1S/C33H27NSi/c1-35(2,3)24-19-17-23(18-20-24)34-30-21-16-22-10-4-5-11-25(22)31(30)32-28-14-8-6-12-26(28)27-13-7-9-15-29(27)33(32)34/h4-21H,1-3H3
• InChIKey: FENLGFYOLBBRSJ-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.67
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane?

The IUPAC name of [4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane (CID 153432798) is [4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane.

What is the SMILES notation for [4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane?

The canonical SMILES for [4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane is C[Si](C)(C)c1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4c4ccccc4c32)cc1.

What is the InChIKey of [4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane?

The InChIKey is FENLGFYOLBBRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NSi/c1-35(2,3)24-19-17-23(18-20-24)34-30-21-16-22-10-4-5-11-25(22)31(30)32-28-14-8-6-12-26(28)27-13-7-9-15-29(27)33(32)34/h4-21H,1-3H3.

What are the key properties of [4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane?

[4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane has a molecular weight of 465.67 g/mol, XLogP of 8.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane is sourced from PubChem (CID 153432798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).