About 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole
3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole (PubChem CID 140711780) has the molecular formula C54H34N4O
and a molecular weight of 754.89 g/mol. Its IUPAC name is 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole.
Molecular Properties
| Compound Name | 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole |
|---|
| PubChem CID | 140711780 |
|---|
| Molecular Formula | C54H34N4O |
|---|
| Molecular Weight | 754.89 g/mol |
|---|
| Exact Mass | 754.27 |
|---|
| IUPAC Name | 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole |
|---|
| SMILES | [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cccc(-c6ccccn6)n5)ccc3O4)ccc1n2-c1ccccc1 |
|---|
| InChI | InChI=1S/C54H34N4O/c1-55-41-26-28-51-44(35-41)43-32-36(23-27-50(43)58(51)42-18-9-4-10-19-42)37-24-29-52-45(33-37)54(39-14-5-2-6-15-39,40-16-7-3-8-17-40)46-34-38(25-30-53(46)59-52)47-21-13-22-49(57-47)48-20-11-12-31-56-48/h2-35H |
|---|
| InChIKey | AARZGLFRDUMBEB-UHFFFAOYSA-N |
|---|
| XLogP | 13.61 |
|---|
| TPSA | 44.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 59 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 754.89 |
| LogP ≤ 5 | 13.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole?
The IUPAC name of 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole (CID 140711780) is 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole.
What is the SMILES notation for 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole?
The canonical SMILES for 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cccc(-c6ccccn6)n5)ccc3O4)ccc1n2-c1ccccc1.
What is the InChIKey of 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole?
The InChIKey is AARZGLFRDUMBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4O/c1-55-41-26-28-51-44(35-41)43-32-36(23-27-50(43)58(51)42-18-9-4-10-19-42)37-24-29-52-45(33-37)54(39-14-5-2-6-15-39,40-16-7-3-8-17-40)46-34-38(25-30-53(46)59-52)47-21-13-22-49(57-47)48-20-11-12-31-56-48/h2-35H.
What are the key properties of 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole?
3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole has a molecular weight of 754.89 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9,9-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)xanthen-2-yl]-6-isocyano-9-phenylcarbazole is sourced from PubChem (CID 140711780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).