25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene

C62H52BNSSi — CID 163496959

About 25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene

25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 163496959) has the molecular formula C62H52BNSSi and a molecular weight of 882.07 g/mol. Its IUPAC name is 25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 163496959
• Molecular Formula: C62H52BNSSi
• Molecular Weight: 882.07 g/mol
• Exact Mass: 881.37
• IUPAC Name: 25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c5ccccc5)cc(c31)S2)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-4
• InChI: InChI=1S/C62H52BNSSi/c1-61(2,3)44-31-33-53(49(37-44)42-23-13-8-14-24-42)64-54-40-59-50(48-29-19-20-30-58(48)66(59,46-25-15-9-16-26-46)47-27-17-10-18-28-47)39-51(54)63-52-38-45(62(4,5)6)32-34-56(52)65-57-36-43(35-55(64)60(57)63)41-21-11-7-12-22-41/h7-40H,1-6H3
• InChIKey: KZYYSNSVKOVUJF-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.07
LogP ≤ 5	11.74
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-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene (CID 163496959) is 25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene is CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c5ccccc5)cc(c31)S2)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-4.

What is the InChIKey of 25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene?

The InChIKey is KZYYSNSVKOVUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52BNSSi/c1-61(2,3)44-31-33-53(49(37-44)42-23-13-8-14-24-42)64-54-40-59-50(48-29-19-20-30-58(48)66(59,46-25-15-9-16-26-46)47-27-17-10-18-28-47)39-51(54)63-52-38-45(62(4,5)6)32-34-56(52)65-57-36-43(35-55(64)60(57)63)41-21-11-7-12-22-41/h7-40H,1-6H3.

What are the key properties of 25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene?

25-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 882.07 g/mol, XLogP of 11.74, 5 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-phenylphenyl)-11,11,18-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 163496959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).