[3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane

C70H47N3OSi — CID 168836422

About [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane

[3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane (PubChem CID 168836422) has the molecular formula C70H47N3OSi and a molecular weight of 974.25 g/mol. Its IUPAC name is [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane.

Molecular Properties

• Compound Name: [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane
• PubChem CID: 168836422
• Molecular Formula: C70H47N3OSi
• Molecular Weight: 974.25 g/mol
• Exact Mass: 973.35
• IUPAC Name: [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane
• SMILES: c1ccc(-c2cccc([Si](c3ccccc3)(c3cccc(-c4ccccc4)c3)c3cccc(-c4cc(-c5cccc6c5oc5ccccc56)nc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)n4)c3)c2)cc1
• InChI: InChI=1S/C70H47N3OSi/c1-5-21-48(22-6-1)51-27-17-32-56(43-51)75(55-30-11-4-12-31-55,57-33-18-28-52(44-57)49-23-7-2-8-24-49)58-34-19-29-54(45-58)64-47-65(62-38-20-37-61-60-36-14-16-40-68(60)74-69(61)62)72-70(71-64)73-66-39-15-13-35-59(66)63-46-53(41-42-67(63)73)50-25-9-3-10-26-50/h1-47H
• InChIKey: BTDJBFJDXGGIIR-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.25
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane?

The IUPAC name of [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane (CID 168836422) is [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane.

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

The canonical SMILES for [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane is c1ccc(-c2cccc([Si](c3ccccc3)(c3cccc(-c4ccccc4)c3)c3cccc(-c4cc(-c5cccc6c5oc5ccccc56)nc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)n4)c3)c2)cc1.

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

The InChIKey is BTDJBFJDXGGIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H47N3OSi/c1-5-21-48(22-6-1)51-27-17-32-56(43-51)75(55-30-11-4-12-31-55,57-33-18-28-52(44-57)49-23-7-2-8-24-49)58-34-19-29-54(45-58)64-47-65(62-38-20-37-61-60-36-14-16-40-68(60)74-69(61)62)72-70(71-64)73-66-39-15-13-35-59(66)63-46-53(41-42-67(63)73)50-25-9-3-10-26-50/h1-47H.

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

[3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane has a molecular weight of 974.25 g/mol, XLogP of 15.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane is sourced from PubChem (CID 168836422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).