[12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane

C69H75BN2Si — CID 167405384

About [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane

[12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane (PubChem CID 167405384) has the molecular formula C69H75BN2Si and a molecular weight of 971.27 g/mol. Its IUPAC name is [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane
• PubChem CID: 167405384
• Molecular Formula: C69H75BN2Si
• Molecular Weight: 971.27 g/mol
• Exact Mass: 970.58
• IUPAC Name: [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc1N2c1c(C)cc(C(C)(C)C)cc1C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C69H75BN2Si/c1-44-35-61-63-62(36-44)72(65-47(4)39-50(40-48(65)5)67(9,10)11)60-43-56-55(68(12,13)33-34-69(56,14)15)42-58(60)70(63)57-32-31-54(41-59(57)71(61)64-45(2)37-49(38-46(64)3)66(6,7)8)73(51-25-19-16-20-26-51,52-27-21-17-22-28-52)53-29-23-18-24-30-53/h16-32,35-43H,33-34H2,1-15H3
• InChIKey: GCFBATPMJATEDU-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.27
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane?

The IUPAC name of [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane (CID 167405384) is [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane.

What is the SMILES notation for [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane?

The canonical SMILES for [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc1N2c1c(C)cc(C(C)(C)C)cc1C)C(C)(C)CCC4(C)C.

What is the InChIKey of [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane?

The InChIKey is GCFBATPMJATEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H75BN2Si/c1-44-35-61-63-62(36-44)72(65-47(4)39-50(40-48(65)5)67(9,10)11)60-43-56-55(68(12,13)33-34-69(56,14)15)42-58(60)70(63)57-32-31-54(41-59(57)71(61)64-45(2)37-49(38-46(64)3)66(6,7)8)73(51-25-19-16-20-26-51,52-27-21-17-22-28-52)53-29-23-18-24-30-53/h16-32,35-43H,33-34H2,1-15H3.

What are the key properties of [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane?

[12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane has a molecular weight of 971.27 g/mol, XLogP of 13.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-yl]-triphenylsilane is sourced from PubChem (CID 167405384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).