N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline

C59H44N2S2Si — CID 90195306

About N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline

N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline (PubChem CID 90195306) has the molecular formula C59H44N2S2Si and a molecular weight of 873.24 g/mol. Its IUPAC name is N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline
• PubChem CID: 90195306
• Molecular Formula: C59H44N2S2Si
• Molecular Weight: 873.24 g/mol
• Exact Mass: 872.27
• IUPAC Name: N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline
• SMILES: C[Si](C)(C)c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4c6ccccc6sc54)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C59H44N2S2Si/c1-64(2,3)49-33-23-40(24-34-49)39-17-27-46(28-18-39)60(48-31-21-42(22-32-48)44-25-35-52-57(38-44)63-58-51-14-8-10-16-56(51)62-59(52)58)47-29-19-41(20-30-47)43-26-36-55-53(37-43)50-13-7-9-15-54(50)61(55)45-11-5-4-6-12-45/h4-38H,1-3H3
• InChIKey: NVPZMDVCXADHBT-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.24
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline?

The IUPAC name of N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline (CID 90195306) is N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline.

What is the SMILES notation for N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline?

The canonical SMILES for N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline is C[Si](C)(C)c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4c6ccccc6sc54)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline?

The InChIKey is NVPZMDVCXADHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2S2Si/c1-64(2,3)49-33-23-40(24-34-49)39-17-27-46(28-18-39)60(48-31-21-42(22-32-48)44-25-35-52-57(38-44)63-58-51-14-8-10-16-56(51)62-59(52)58)47-29-19-41(20-30-47)43-26-36-55-53(37-43)50-13-7-9-15-54(50)61(55)45-11-5-4-6-12-45/h4-38H,1-3H3.

What are the key properties of N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline?

N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline has a molecular weight of 873.24 g/mol, XLogP of 17.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-trimethylsilylphenyl)aniline is sourced from PubChem (CID 90195306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).