[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane

C52H52B2S — CID 140727606

About [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane

[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 140727606) has the molecular formula C52H52B2S and a molecular weight of 730.68 g/mol. Its IUPAC name is [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

• Compound Name: [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane
• PubChem CID: 140727606
• Molecular Formula: C52H52B2S
• Molecular Weight: 730.68 g/mol
• Exact Mass: 730.40
• IUPAC Name: [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane
• SMILES: Cc1cc(C)c(B(c2ccc3c(c2)Sc2cccc4c(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)ccc-3c24)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C52H52B2S/c1-29-20-33(5)49(34(6)21-29)53(50-35(7)22-30(2)23-36(50)8)41-16-17-42-43-18-19-45(44-14-13-15-46(48(43)44)55-47(42)28-41)54(51-37(9)24-31(3)25-38(51)10)52-39(11)26-32(4)27-40(52)12/h13-28H,1-12H3
• InChIKey: BLGCDPQLWPMYJF-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.68
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane?

The IUPAC name of [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane (CID 140727606) is [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane.

What is the SMILES notation for [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane?

The canonical SMILES for [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc3c(c2)Sc2cccc4c(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)ccc-3c24)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane?

The InChIKey is BLGCDPQLWPMYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52B2S/c1-29-20-33(5)49(34(6)21-29)53(50-35(7)22-30(2)23-36(50)8)41-16-17-42-43-18-19-45(44-14-13-15-46(48(43)44)55-47(42)28-41)54(51-37(9)24-31(3)25-38(51)10)52-39(11)26-32(4)27-40(52)12/h13-28H,1-12H3.

What are the key properties of [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane?

[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 730.68 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 140727606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).