8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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

C42H45BN2Si — CID 159207527

About 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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

8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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 159207527) has the molecular formula C42H45BN2Si and a molecular weight of 616.73 g/mol. Its IUPAC name is 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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: 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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: 159207527
• Molecular Formula: C42H45BN2Si
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.34
• IUPAC Name: 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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(c1ccc(C(C)(C)C)cc1)c1cc(C)cc4c1B3c1c(cccc1[Si]4(C)C)N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C42H45BN2Si/c1-26-22-33-38-34(23-26)45(31-20-16-29(17-21-31)42(6,7)8)35-24-27(2)25-37-40(35)43(38)39-32(12-11-13-36(39)46(37,9)10)44(33)30-18-14-28(15-19-30)41(3,4)5/h11-25H,1-10H3
• InChIKey: YIXZMEFBVGZNDO-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	8.12
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 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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 159207527) is 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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(c1ccc(C(C)(C)C)cc1)c1cc(C)cc4c1B3c1c(cccc1[Si]4(C)C)N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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 YIXZMEFBVGZNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45BN2Si/c1-26-22-33-38-34(23-26)45(31-20-16-29(17-21-31)42(6,7)8)35-24-27(2)25-37-40(35)43(38)39-32(12-11-13-36(39)46(37,9)10)44(33)30-18-14-28(15-19-30)41(3,4)5/h11-25H,1-10H3.

What are the key properties of 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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?

8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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 616.73 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-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 159207527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).