8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C47H41BN2Si — CID 157492927

About 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 157492927) has the molecular formula C47H41BN2Si and a molecular weight of 672.76 g/mol. Its IUPAC name is 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 157492927
• Molecular Formula: C47H41BN2Si
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.31
• IUPAC Name: 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(C14CC5CC(CC(C5)C1)C4)c1cccc4c1B3c1c(cccc1[Si]4(c1ccccc1)c1ccccc1)N2c1ccccc1
• InChI: InChI=1S/C47H41BN2Si/c1-31-23-40-44-41(24-31)50(47-28-32-25-33(29-47)27-34(26-32)30-47)39-20-12-22-43-46(39)48(44)45-38(49(40)35-13-5-2-6-14-35)19-11-21-42(45)51(43,36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-24,32-34H,25-30H2,1H3
• InChIKey: LNFBHUNRZDUNKB-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 157492927) is 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc2c3c(c1)N(C14CC5CC(CC(C5)C1)C4)c1cccc4c1B3c1c(cccc1[Si]4(c1ccccc1)c1ccccc1)N2c1ccccc1.

What is the InChIKey of 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is LNFBHUNRZDUNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41BN2Si/c1-31-23-40-44-41(24-31)50(47-28-32-25-33(29-47)27-34(26-32)30-47)39-20-12-22-43-46(39)48(44)45-38(49(40)35-13-5-2-6-14-35)19-11-21-42(45)51(43,36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-24,32-34H,25-30H2,1H3.

What are the key properties of 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 672.76 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 157492927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).