8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C50H47BN4Si — CID 158641832

About 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 158641832) has the molecular formula C50H47BN4Si and a molecular weight of 742.85 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 158641832
• Molecular Formula: C50H47BN4Si
• Molecular Weight: 742.85 g/mol
• Exact Mass: 742.37
• IUPAC Name: 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B3c5c2cccc5[Si](C)(C)c2cccc(c23)N4c2ccc(C(C)(C)C)cc2-c2ccccn2)c(-c2ccccn2)c1
• InChI: InChI=1S/C50H47BN4Si/c1-49(2,3)32-24-26-38(34(30-32)36-16-9-11-28-52-36)54-40-18-13-19-41-46(40)51-47-42(54)20-14-22-44(47)56(7,8)45-23-15-21-43(48(45)51)55(41)39-27-25-33(50(4,5)6)31-35(39)37-17-10-12-29-53-37/h9-31H,1-8H3
• InChIKey: WIQMRAQCYOUMMM-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.85
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 158641832) is 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3cccc4c3B3c5c2cccc5[Si](C)(C)c2cccc(c23)N4c2ccc(C(C)(C)C)cc2-c2ccccn2)c(-c2ccccn2)c1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is WIQMRAQCYOUMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47BN4Si/c1-49(2,3)32-24-26-38(34(30-32)36-16-9-11-28-52-36)54-40-18-13-19-41-46(40)51-47-42(54)20-14-22-44(47)56(7,8)45-23-15-21-43(48(45)51)55(41)39-27-25-33(50(4,5)6)31-35(39)37-17-10-12-29-53-37/h9-31H,1-8H3.

What are the key properties of 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 742.85 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2-pyridin-2-ylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 158641832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).