[3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane

C77H65N5Si2 — CID 162485372

About [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane

[3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane (PubChem CID 162485372) has the molecular formula C77H65N5Si2 and a molecular weight of 1116.57 g/mol. Its IUPAC name is [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane
• PubChem CID: 162485372
• Molecular Formula: C77H65N5Si2
• Molecular Weight: 1116.57 g/mol
• Exact Mass: 1115.48
• IUPAC Name: [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1nc(-c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)nc(-n2c3ccccc3c3ccccc32)n1
• InChI: InChI=1S/C77H65N5Si2/c1-76(2,3)55-45-47-71-67(51-55)68-52-56(77(4,5)6)46-48-72(68)82(71)75-79-73(78-74(80-75)81-69-43-27-25-41-65(69)66-42-26-28-44-70(66)81)54-49-63(83(57-29-13-7-14-30-57,58-31-15-8-16-32-58)59-33-17-9-18-34-59)53-64(50-54)84(60-35-19-10-20-36-60,61-37-21-11-22-38-61)62-39-23-12-24-40-62/h7-53H,1-6H3
• InChIKey: HDAZIYDNVCMHBP-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.57
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane?

The IUPAC name of [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane (CID 162485372) is [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane.

What is the SMILES notation for [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane?

The canonical SMILES for [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1nc(-c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)nc(-n2c3ccccc3c3ccccc32)n1.

What is the InChIKey of [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane?

The InChIKey is HDAZIYDNVCMHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H65N5Si2/c1-76(2,3)55-45-47-71-67(51-55)68-52-56(77(4,5)6)46-48-72(68)82(71)75-79-73(78-74(80-75)81-69-43-27-25-41-65(69)66-42-26-28-44-70(66)81)54-49-63(83(57-29-13-7-14-30-57,58-31-15-8-16-32-58)59-33-17-9-18-34-59)53-64(50-54)84(60-35-19-10-20-36-60,61-37-21-11-22-38-61)62-39-23-12-24-40-62/h7-53H,1-6H3.

What are the key properties of [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane?

[3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane has a molecular weight of 1116.57 g/mol, XLogP of 13.08, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-5-triphenylsilylphenyl]-triphenylsilane is sourced from PubChem (CID 162485372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).