[9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane

C64H51N5SSi — CID 90291895

About [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane

[9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane (PubChem CID 90291895) has the molecular formula C64H51N5SSi and a molecular weight of 950.30 g/mol. Its IUPAC name is [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane
• PubChem CID: 90291895
• Molecular Formula: C64H51N5SSi
• Molecular Weight: 950.30 g/mol
• Exact Mass: 949.36
• IUPAC Name: [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane
• SMILES: CC(C)Sc1ccc2c(c1)c1cc([Si](C)(C)C)ccc1n2-c1ccc(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C64H51N5SSi/c1-41(2)70-48-31-33-62-54(38-48)55-39-49(71(3,4)5)32-34-63(55)67(62)45-29-27-42(28-30-45)56-40-57(66-64(65-56)43-17-7-6-8-18-43)44-35-46(68-58-23-13-9-19-50(58)51-20-10-14-24-59(51)68)37-47(36-44)69-60-25-15-11-21-52(60)53-22-12-16-26-61(53)69/h6-41H,1-5H3
• InChIKey: OCGQYMDNGZWJCL-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 40.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.30
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane?

The IUPAC name of [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane (CID 90291895) is [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane.

What is the SMILES notation for [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane?

The canonical SMILES for [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane is CC(C)Sc1ccc2c(c1)c1cc([Si](C)(C)C)ccc1n2-c1ccc(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane?

The InChIKey is OCGQYMDNGZWJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H51N5SSi/c1-41(2)70-48-31-33-62-54(38-48)55-39-49(71(3,4)5)32-34-63(55)67(62)45-29-27-42(28-30-45)56-40-57(66-64(65-56)43-17-7-6-8-18-43)44-35-46(68-58-23-13-9-19-50(58)51-20-10-14-24-59(51)68)37-47(36-44)69-60-25-15-11-21-52(60)53-22-12-16-26-61(53)69/h6-41H,1-5H3.

What are the key properties of [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane?

[9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane has a molecular weight of 950.30 g/mol, XLogP of 16.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[6-[3,5-di(carbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-6-propan-2-ylsulfanylcarbazol-3-yl]-trimethylsilane is sourced from PubChem (CID 90291895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).