11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
C69H45N5 — CID 168835058
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7cccc(-c8ccccc8)c7-c7ccccc7)c6c54)n3)cc(-c3ccccc3-c3ccccc3)c2)cc1
InChIInChI=1S/C69H45N5/c1-6-23-46(24-7-1)51-43-52(55-34-17-16-33-54(55)47-25-8-2-9-26-47)45-53(44-51)68-70-67(50-31-14-5-15-32-50)71-69(72-68)74-62-39-21-19-36-58(62)60-42-41-59-57-35-18-20-38-61(57)73(65(59)66(60)74)63-40-22-37-56(48-27-10-3-11-28-48)64(63)49-29-12-4-13-30-49/h1-45H
InChIKeyPQLMDJCWRPORID-UHFFFAOYSA-N
MW944.15 g/mol
LogP17.73
Rot. Bonds9
About 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole (PubChem CID 168835058) has the molecular formula C69H45N5 and a molecular weight of 944.15 g/mol. Its IUPAC name is 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole.
Molecular Properties
| Compound Name | 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole |
|---|---|
| PubChem CID | 168835058 |
| Molecular Formula | C69H45N5 |
| Molecular Weight | 944.15 g/mol |
| Exact Mass | 943.37 |
| IUPAC Name | 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole |
| SMILES | c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7cccc(-c8ccccc8)c7-c7ccccc7)c6c54)n3)cc(-c3ccccc3-c3ccccc3)c2)cc1 |
| InChI | InChI=1S/C69H45N5/c1-6-23-46(24-7-1)51-43-52(55-34-17-16-33-54(55)47-25-8-2-9-26-47)45-53(44-51)68-70-67(50-31-14-5-15-32-50)71-69(72-68)74-62-39-21-19-36-58(62)60-42-41-59-57-35-18-20-38-61(57)73(65(59)66(60)74)63-40-22-37-56(48-27-10-3-11-28-48)64(63)49-29-12-4-13-30-49/h1-45H |
| InChIKey | PQLMDJCWRPORID-UHFFFAOYSA-N |
| XLogP | 17.73 |
| TPSA | 48.53 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 74 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 944.15 |
| LogP ≤ 5 | 17.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?
The IUPAC name of 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole (CID 168835058) is 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole.
What is the SMILES notation for 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?
The canonical SMILES for 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole is c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7cccc(-c8ccccc8)c7-c7ccccc7)c6c54)n3)cc(-c3ccccc3-c3ccccc3)c2)cc1.
What is the InChIKey of 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?
The InChIKey is PQLMDJCWRPORID-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45N5/c1-6-23-46(24-7-1)51-43-52(55-34-17-16-33-54(55)47-25-8-2-9-26-47)45-53(44-51)68-70-67(50-31-14-5-15-32-50)71-69(72-68)74-62-39-21-19-36-58(62)60-42-41-59-57-35-18-20-38-61(57)73(65(59)66(60)74)63-40-22-37-56(48-27-10-3-11-28-48)64(63)49-29-12-4-13-30-49/h1-45H.
What are the key properties of 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?
11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole has a molecular weight of 944.15 g/mol, XLogP of 17.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-diphenylphenyl)-12-[4-phenyl-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole is sourced from PubChem (CID 168835058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 168835058 — identifiers, structure, computed properties (public domain)
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