[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane

C72H50N2SSi2 — CID 154007181

About [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane

[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane (PubChem CID 154007181) has the molecular formula C72H50N2SSi2 and a molecular weight of 1031.45 g/mol. Its IUPAC name is [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane
• PubChem CID: 154007181
• Molecular Formula: C72H50N2SSi2
• Molecular Weight: 1031.45 g/mol
• Exact Mass: 1030.32
• IUPAC Name: [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3sc3ccccc34)cc2)c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)cc1
• InChI: InChI=1S/C72H50N2SSi2/c1-5-24-53(25-6-1)76(54-26-7-2-8-27-54,57-44-46-58(47-45-57)77(55-28-9-3-10-29-55,56-30-11-4-12-31-56)71-42-22-37-64-63-36-16-20-41-70(63)75-72(64)71)59-32-21-23-51(49-59)73-68-40-19-15-35-62(68)65-50-52(43-48-69(65)73)74-66-38-17-13-33-60(66)61-34-14-18-39-67(61)74/h1-50H
• InChIKey: HOWCZIZAZBBQHZ-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.45
LogP ≤ 5	13.00
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 [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane?

The IUPAC name of [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane (CID 154007181) is [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane.

What is the SMILES notation for [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane?

The canonical SMILES for [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane is c1ccc([Si](c2ccccc2)(c2ccc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3sc3ccccc34)cc2)c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)cc1.

What is the InChIKey of [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane?

The InChIKey is HOWCZIZAZBBQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N2SSi2/c1-5-24-53(25-6-1)76(54-26-7-2-8-27-54,57-44-46-58(47-45-57)77(55-28-9-3-10-29-55,56-30-11-4-12-31-56)71-42-22-37-64-63-36-16-20-41-70(63)75-72(64)71)59-32-21-23-51(49-59)73-68-40-19-15-35-62(68)65-50-52(43-48-69(65)73)74-66-38-17-13-33-60(66)61-34-14-18-39-67(61)74/h1-50H.

What are the key properties of [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane?

[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane has a molecular weight of 1031.45 g/mol, XLogP of 13.00, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[4-[dibenzothiophen-4-yl(diphenyl)silyl]phenyl]-diphenylsilane is sourced from PubChem (CID 154007181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).