[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane

C49H61BN2Si — CID 142467053

About [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane

[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane (PubChem CID 142467053) has the molecular formula C49H61BN2Si and a molecular weight of 716.94 g/mol. Its IUPAC name is [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane
• PubChem CID: 142467053
• Molecular Formula: C49H61BN2Si
• Molecular Weight: 716.94 g/mol
• Exact Mass: 716.47
• IUPAC Name: [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc([Si](C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C49H61BN2Si/c1-46(2,3)32-16-22-36(23-17-32)51-41-26-20-34(48(7,8)9)28-39(41)50-40-29-35(49(10,11)12)21-27-42(40)52(37-24-18-33(19-25-37)47(4,5)6)44-31-38(53(13,14)15)30-43(51)45(44)50/h16-31H,1-15H3
• InChIKey: DLDZYSPBIWSSCH-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.94
LogP ≤ 5	11.50
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 [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane?

The IUPAC name of [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane (CID 142467053) is [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane.

What is the SMILES notation for [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane?

The canonical SMILES for [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc([Si](C)(C)C)cc2c43)cc1.

What is the InChIKey of [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane?

The InChIKey is DLDZYSPBIWSSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61BN2Si/c1-46(2,3)32-16-22-36(23-17-32)51-41-26-20-34(48(7,8)9)28-39(41)50-40-29-35(49(10,11)12)21-27-42(40)52(37-24-18-33(19-25-37)47(4,5)6)44-31-38(53(13,14)15)30-43(51)45(44)50/h16-31H,1-15H3.

What are the key properties of [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane?

[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane has a molecular weight of 716.94 g/mol, XLogP of 11.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-trimethylsilane is sourced from PubChem (CID 142467053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).