About 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole
1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole (PubChem CID 155333143) has the molecular formula C48H32N4
and a molecular weight of 664.81 g/mol. Its IUPAC name is 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole.
Molecular Properties
| Compound Name | 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole |
|---|
| PubChem CID | 155333143 |
|---|
| Molecular Formula | C48H32N4 |
|---|
| Molecular Weight | 664.81 g/mol |
|---|
| Exact Mass | 664.26 |
|---|
| IUPAC Name | 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole |
|---|
| SMILES | Cn1c(-c2cccc3c(-c4cccc5ccccc45)c4cccc(-c5nc6ccc7ccccc7c6n5C)c4cc23)nc2ccc3ccccc3c21 |
|---|
| InChI | InChI=1S/C48H32N4/c1-51-45-33-17-7-4-13-30(33)24-26-42(45)49-47(51)38-22-10-20-36-40(38)28-41-37(44(36)35-19-9-15-29-12-3-6-16-32(29)35)21-11-23-39(41)48-50-43-27-25-31-14-5-8-18-34(31)46(43)52(48)2/h3-28H,1-2H3 |
|---|
| InChIKey | ZMRPVBOISJHLQG-UHFFFAOYSA-N |
|---|
| XLogP | 12.23 |
|---|
| TPSA | 35.64 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 52 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 664.81 |
| LogP ≤ 5 | 12.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
|---|
Analyze 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole 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 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole?
The IUPAC name of 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole (CID 155333143) is 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole.
What is the SMILES notation for 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole?
The canonical SMILES for 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole is Cn1c(-c2cccc3c(-c4cccc5ccccc45)c4cccc(-c5nc6ccc7ccccc7c6n5C)c4cc23)nc2ccc3ccccc3c21.
What is the InChIKey of 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole?
The InChIKey is ZMRPVBOISJHLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4/c1-51-45-33-17-7-4-13-30(33)24-26-42(45)49-47(51)38-22-10-20-36-40(38)28-41-37(44(36)35-19-9-15-29-12-3-6-16-32(29)35)21-11-23-39(41)48-50-43-27-25-31-14-5-8-18-34(31)46(43)52(48)2/h3-28H,1-2H3.
What are the key properties of 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole?
1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole has a molecular weight of 664.81 g/mol, XLogP of 12.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[8-(1-methylbenzo[e]benzimidazol-2-yl)-10-naphthalen-1-ylanthracen-1-yl]benzo[e]benzimidazole is sourced from PubChem (CID 155333143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).