[3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane

C84H70N4Si2 — CID 169031888

About [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane

[3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane (PubChem CID 169031888) has the molecular formula C84H70N4Si2 and a molecular weight of 1191.68 g/mol. Its IUPAC name is [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane
• PubChem CID: 169031888
• Molecular Formula: C84H70N4Si2
• Molecular Weight: 1191.68 g/mol
• Exact Mass: 1190.51
• IUPAC Name: [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccccc3c3ccccc32)nc(-c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccc4)c3)c2)n1
• InChI: InChI=1S/C84H70N4Si2/c1-83(2,3)62-48-50-78-74(55-62)75-56-63(84(4,5)6)49-51-79(75)88(78)81-58-80(87-76-46-27-25-44-72(76)73-45-26-28-47-77(73)87)85-82(86-81)61-53-70(89(64-33-15-8-16-34-64,65-35-17-9-18-36-65)66-37-19-10-20-38-66)57-71(54-61)90(67-39-21-11-22-40-67,68-41-23-12-24-42-68)69-43-29-32-60(52-69)59-30-13-7-14-31-59/h7-58H,1-6H3
• InChIKey: WKRUPGCRLMYMAX-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.68
LogP ≤ 5	15.35
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-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane?

The IUPAC name of [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane (CID 169031888) is [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccccc3c3ccccc32)nc(-c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccc4)c3)c2)n1.

What is the InChIKey of [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane?

The InChIKey is WKRUPGCRLMYMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H70N4Si2/c1-83(2,3)62-48-50-78-74(55-62)75-56-63(84(4,5)6)49-51-79(75)88(78)81-58-80(87-76-46-27-25-44-72(76)73-45-26-28-47-77(73)87)85-82(86-81)61-53-70(89(64-33-15-8-16-34-64,65-35-17-9-18-36-65)66-37-19-10-20-38-66)57-71(54-61)90(67-39-21-11-22-40-67,68-41-23-12-24-42-68)69-43-29-32-60(52-69)59-30-13-7-14-31-59/h7-58H,1-6H3.

What are the key properties of [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane?

[3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane has a molecular weight of 1191.68 g/mol, XLogP of 15.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)pyrimidin-2-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-triphenylsilane is sourced from PubChem (CID 169031888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).