15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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

C59H46BNSSi — CID 163627810

About 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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

15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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 163627810) has the molecular formula C59H46BNSSi and a molecular weight of 839.99 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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: 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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: 163627810
• Molecular Formula: C59H46BNSSi
• Molecular Weight: 839.99 g/mol
• Exact Mass: 839.32
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1S2)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-4
• InChI: InChI=1S/C59H46BNSSi/c1-39-33-53-58-55(34-39)62-54-35-42(40-19-9-5-10-20-40)29-31-49(54)60(58)50-38-57-48(37-52(50)61(53)51-32-30-43(59(2,3)4)36-47(51)41-21-11-6-12-22-41)46-27-17-18-28-56(46)63(57,44-23-13-7-14-24-44)45-25-15-8-16-26-45/h5-38H,1-4H3
• InChIKey: SEMWHHIGNLTAJH-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.99
LogP ≤ 5	10.75
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 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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 163627810) is 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1S2)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-4.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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 SEMWHHIGNLTAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46BNSSi/c1-39-33-53-58-55(34-39)62-54-35-42(40-19-9-5-10-20-40)29-31-49(54)60(58)50-38-57-48(37-52(50)61(53)51-32-30-43(59(2,3)4)36-47(51)41-21-11-6-12-22-41)46-27-17-18-28-56(46)63(57,44-23-13-7-14-24-44)45-25-15-8-16-26-45/h5-38H,1-4H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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?

15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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 839.99 g/mol, XLogP of 10.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5,5,24-triphenyl-21-thia-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 163627810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).