25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene

C57H50BNOSi — CID 163557896

About 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene

25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 163557896) has the molecular formula C57H50BNOSi and a molecular weight of 808.96 g/mol. Its IUPAC name is 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 163557896
• Molecular Formula: C57H50BNOSi
• Molecular Weight: 808.96 g/mol
• Exact Mass: 808.41
• IUPAC Name: 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5Oc5cc(C)cc2c53)[Si](c2ccccc2)(c2ccccc2)c2ccccc2-4)c([2H])c1[2H]
• InChI: InChI=1S/C57H50BNOSi/c1-37-31-50-55-52(32-37)60-51-30-28-40(57(5,6)7)34-47(51)58(55)46-36-54-45(35-49(46)59(50)48-29-27-39(56(2,3)4)33-44(48)38-19-11-8-12-20-38)43-25-17-18-26-53(43)61(54,41-21-13-9-14-22-41)42-23-15-10-16-24-42/h8-36H,1-7H3/i8D,11D,12D,19D,20D
• InChIKey: JJYNNQDCCRYODM-YUWQVECOSA-N
• XLogP: 10.02
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.96
LogP ≤ 5	10.02
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 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene (CID 163557896) is 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5Oc5cc(C)cc2c53)[Si](c2ccccc2)(c2ccccc2)c2ccccc2-4)c([2H])c1[2H].

What is the InChIKey of 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

The InChIKey is JJYNNQDCCRYODM-YUWQVECOSA-N. The full InChI is InChI=1S/C57H50BNOSi/c1-37-31-50-55-52(32-37)60-51-30-28-40(57(5,6)7)34-47(51)58(55)46-36-54-45(35-49(46)59(50)48-29-27-39(56(2,3)4)33-44(48)38-19-11-8-12-20-38)43-25-17-18-26-53(43)61(54,41-21-13-9-14-22-41)42-23-15-10-16-24-42/h8-36H,1-7H3/i8D,11D,12D,19D,20D.

What are the key properties of 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 808.96 g/mol, XLogP of 10.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-18-methyl-5,5-diphenyl-21-oxa-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 163557896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).