19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene

C46H37BN2Si — CID 162700977

About 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene

19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene (PubChem CID 162700977) has the molecular formula C46H37BN2Si and a molecular weight of 661.74 g/mol. Its IUPAC name is 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
• PubChem CID: 162700977
• Molecular Formula: C46H37BN2Si
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.31
• IUPAC Name: 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c(N2c3cc(C(C)(C)C)ccc3B3c4cccc5c4N(c4ccccc4[Si]5(c4ccccc4)c4ccccc4)c4cccc2c43)c([2H])c1[2H]
• InChI: InChI=1S/C46H37BN2Si/c1-46(2,3)32-29-30-36-41(31-32)48(33-17-7-4-8-18-33)39-25-16-26-40-44(39)47(36)37-23-15-28-43-45(37)49(40)38-24-13-14-27-42(38)50(43,34-19-9-5-10-20-34)35-21-11-6-12-22-35/h4-31H,1-3H3/i4D,7D,8D,17D,18D
• InChIKey: WHFCNJDWTYRDKW-FBWFSGKPSA-N
• XLogP: 6.76
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	6.76
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 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The IUPAC name of 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene (CID 162700977) is 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene.

What is the SMILES notation for 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The canonical SMILES for 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene is [2H]c1c([2H])c([2H])c(N2c3cc(C(C)(C)C)ccc3B3c4cccc5c4N(c4ccccc4[Si]5(c4ccccc4)c4ccccc4)c4cccc2c43)c([2H])c1[2H].

What is the InChIKey of 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

The InChIKey is WHFCNJDWTYRDKW-FBWFSGKPSA-N. The full InChI is InChI=1S/C46H37BN2Si/c1-46(2,3)32-29-30-36-41(31-32)48(33-17-7-4-8-18-33)39-25-16-26-40-44(39)47(36)37-23-15-28-43-45(37)49(40)38-24-13-14-27-42(38)50(43,34-19-9-5-10-20-34)35-21-11-6-12-22-35/h4-31H,1-3H3/i4D,7D,8D,17D,18D.

What are the key properties of 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene?

19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene has a molecular weight of 661.74 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 162700977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).