Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane
C71H45N3OSSi — CID 140811621
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdiphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6c([Si](c7ccccc7)(c7ccccc7)c7cccc8c7sc7ccc(-c9ccc%10c(c9)c9cnccc9n%10-c9ccccc9)cc78)cccc6c5c4)ccc32)cc1
InChIInChI=1S/C71H45N3OSSi/c1-5-17-50(18-6-1)73-62-28-14-13-25-54(62)57-41-46(31-35-63(57)73)48-33-37-66-59(43-48)55-26-15-29-68(70(55)75-66)77(52-21-9-3-10-22-52,53-23-11-4-12-24-53)69-30-16-27-56-60-44-49(34-38-67(60)76-71(56)69)47-32-36-64-58(42-47)61-45-72-40-39-65(61)74(64)51-19-7-2-8-20-51/h1-45H
InChIKeyIAROLXNLNYEQHH-UHFFFAOYSA-N
MW1016.31 g/mol
LogP16.25
Rot. Bonds8
About Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane
Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane (PubChem CID 140811621) has the molecular formula C71H45N3OSSi and a molecular weight of 1016.31 g/mol. Its IUPAC name is diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane.
Molecular Properties
| Compound Name | Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane |
|---|---|
| PubChem CID | 140811621 |
| Molecular Formula | C71H45N3OSSi |
| Molecular Weight | 1016.31 g/mol |
| Exact Mass | 1015.31 |
| IUPAC Name | diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane |
| SMILES | c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6c([Si](c7ccccc7)(c7ccccc7)c7cccc8c7sc7ccc(-c9ccc%10c(c9)c9cnccc9n%10-c9ccccc9)cc78)cccc6c5c4)ccc32)cc1 |
| InChI | InChI=1S/C71H45N3OSSi/c1-5-17-50(18-6-1)73-62-28-14-13-25-54(62)57-41-46(31-35-63(57)73)48-33-37-66-59(43-48)55-26-15-29-68(70(55)75-66)77(52-21-9-3-10-22-52,53-23-11-4-12-24-53)69-30-16-27-56-60-44-49(34-38-67(60)76-71(56)69)47-32-36-64-58(42-47)61-45-72-40-39-65(61)74(64)51-19-7-2-8-20-51/h1-45H |
| InChIKey | IAROLXNLNYEQHH-UHFFFAOYSA-N |
| XLogP | 16.25 |
| TPSA | 35.89 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 77 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1016.31 |
| LogP ≤ 5 | 16.25 |
| 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 Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane?
The IUPAC name of Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane (CID 140811621) is diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane.
What is the SMILES notation for Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane?
The canonical SMILES for Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane is c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6c([Si](c7ccccc7)(c7ccccc7)c7cccc8c7sc7ccc(-c9ccc%10c(c9)c9cnccc9n%10-c9ccccc9)cc78)cccc6c5c4)ccc32)cc1.
What is the InChIKey of Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane?
The InChIKey is IAROLXNLNYEQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H45N3OSSi/c1-5-17-50(18-6-1)73-62-28-14-13-25-54(62)57-41-46(31-35-63(57)73)48-33-37-66-59(43-48)55-26-15-29-68(70(55)75-66)77(52-21-9-3-10-22-52,53-23-11-4-12-24-53)69-30-16-27-56-60-44-49(34-38-67(60)76-71(56)69)47-32-36-64-58(42-47)61-45-72-40-39-65(61)74(64)51-19-7-2-8-20-51/h1-45H.
What are the key properties of Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane?
Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane has a molecular weight of 1016.31 g/mol, XLogP of 16.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Diphenyl-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]-[8-(5-phenylpyrido[4,3-b]indol-8-yl)dibenzothiophen-4-yl]silane is sourced from PubChem (CID 140811621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 140811621 — identifiers, structure, computed properties (public domain)
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