About 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde
5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde (PubChem CID 139256017) has the molecular formula C56H49N3OS
and a molecular weight of 812.10 g/mol. Its IUPAC name is 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde.
Molecular Properties
| Compound Name | 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde |
|---|
| PubChem CID | 139256017 |
|---|
| Molecular Formula | C56H49N3OS |
|---|
| Molecular Weight | 812.10 g/mol |
|---|
| Exact Mass | 811.36 |
|---|
| IUPAC Name | 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde |
|---|
| SMILES | CCCCn1c2cc(-c3ccc(C=O)s3)ccc2c2ccc(N(c3ccccc3)c3ccc4c(c3)C(CC)(CC)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)cc21 |
|---|
| InChI | InChI=1S/C56H49N3OS/c1-4-7-33-57-53-34-39(55-32-27-46(38-60)61-55)23-28-49(53)50-31-26-45(37-54(50)57)59(42-21-15-10-16-22-42)44-25-30-48-47-29-24-43(35-51(47)56(5-2,6-3)52(48)36-44)58(40-17-11-8-12-18-40)41-19-13-9-14-20-41/h8-32,34-38H,4-7,33H2,1-3H3 |
|---|
| InChIKey | WORFSOMYOASMOZ-UHFFFAOYSA-N |
|---|
| XLogP | 16.16 |
|---|
| TPSA | 28.48 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 61 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 812.10 |
| LogP ≤ 5 | 16.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Analyze 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde 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 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde (CID 139256017) is 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde is CCCCn1c2cc(-c3ccc(C=O)s3)ccc2c2ccc(N(c3ccccc3)c3ccc4c(c3)C(CC)(CC)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)cc21.
What is the InChIKey of 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde?
The InChIKey is WORFSOMYOASMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49N3OS/c1-4-7-33-57-53-34-39(55-32-27-46(38-60)61-55)23-28-49(53)50-31-26-45(37-54(50)57)59(42-21-15-10-16-22-42)44-25-30-48-47-29-24-43(35-51(47)56(5-2,6-3)52(48)36-44)58(40-17-11-8-12-18-40)41-19-13-9-14-20-41/h8-32,34-38H,4-7,33H2,1-3H3.
What are the key properties of 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde?
5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde has a molecular weight of 812.10 g/mol, XLogP of 16.16, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-butyl-7-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)carbazol-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139256017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).