[1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane

C54H42S2Si2 — CID 140778867

About [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane

[1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane (PubChem CID 140778867) has the molecular formula C54H42S2Si2 and a molecular weight of 811.24 g/mol. Its IUPAC name is [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane
• PubChem CID: 140778867
• Molecular Formula: C54H42S2Si2
• Molecular Weight: 811.24 g/mol
• Exact Mass: 810.23
• IUPAC Name: [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane
• SMILES: C[Si](C)(C)c1cc2c(-c3ccc4c5c(cccc35)Sc3ccccc3-4)cc([Si](C)(C)C)c3ccc4c(-c5ccc6c7c(cccc57)Sc5ccccc5-6)ccc1c4c23
• InChI: InChI=1S/C54H42S2Si2/c1-57(2,3)49-29-43(33-22-25-40-35-14-8-10-18-46(35)56-48-20-12-16-37(33)52(40)48)44-30-50(58(4,5)6)41-27-23-32(38-26-28-42(49)54(44)53(38)41)31-21-24-39-34-13-7-9-17-45(34)55-47-19-11-15-36(31)51(39)47/h7-30H,1-6H3
• InChIKey: NJZDJRZLNIOFEJ-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.24
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane?

The IUPAC name of [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane (CID 140778867) is [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane.

What is the SMILES notation for [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane?

The canonical SMILES for [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane is C[Si](C)(C)c1cc2c(-c3ccc4c5c(cccc35)Sc3ccccc3-4)cc([Si](C)(C)C)c3ccc4c(-c5ccc6c7c(cccc57)Sc5ccccc5-6)ccc1c4c23.

What is the InChIKey of [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane?

The InChIKey is NJZDJRZLNIOFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42S2Si2/c1-57(2,3)49-29-43(33-22-25-40-35-14-8-10-18-46(35)56-48-20-12-16-37(33)52(40)48)44-30-50(58(4,5)6)41-27-23-32(38-26-28-42(49)54(44)53(38)41)31-21-24-39-34-13-7-9-17-45(34)55-47-19-11-15-36(31)51(39)47/h7-30H,1-6H3.

What are the key properties of [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane?

[1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane has a molecular weight of 811.24 g/mol, XLogP of 15.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1,6-bis(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-8-trimethylsilylpyren-4-yl]-trimethylsilane is sourced from PubChem (CID 140778867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).