trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane

C55H45N3Si2 — CID 162774017

About trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane

trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane (PubChem CID 162774017) has the molecular formula C55H45N3Si2 and a molecular weight of 804.16 g/mol. Its IUPAC name is trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane.

Molecular Properties

• Compound Name: trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane
• PubChem CID: 162774017
• Molecular Formula: C55H45N3Si2
• Molecular Weight: 804.16 g/mol
• Exact Mass: 803.32
• IUPAC Name: trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane
• SMILES: C[Si](C)(C)c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C55H45N3Si2/c1-59(2,3)44-33-28-40(29-34-44)51-39-52(42-32-37-54-50(38-42)49-26-16-17-27-53(49)58(54)43-18-8-4-9-19-43)57-55(56-51)41-30-35-48(36-31-41)60(45-20-10-5-11-21-45,46-22-12-6-13-23-46)47-24-14-7-15-25-47/h4-39H,1-3H3
• InChIKey: UVDBTLFLRIEPKI-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.16
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane?

The IUPAC name of trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane (CID 162774017) is trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane.

What is the SMILES notation for trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane?

The canonical SMILES for trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane is C[Si](C)(C)c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)n2)cc1.

What is the InChIKey of trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane?

The InChIKey is UVDBTLFLRIEPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45N3Si2/c1-59(2,3)44-33-28-40(29-34-44)51-39-52(42-32-37-54-50(38-42)49-26-16-17-27-53(49)58(54)43-18-8-4-9-19-43)57-55(56-51)41-30-35-48(36-31-41)60(45-20-10-5-11-21-45,46-22-12-6-13-23-46)47-24-14-7-15-25-47/h4-39H,1-3H3.

What are the key properties of trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane?

trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane has a molecular weight of 804.16 g/mol, XLogP of 10.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[4-[6-(9-phenylcarbazol-3-yl)-2-(4-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane is sourced from PubChem (CID 162774017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).