About 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate
6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate (PubChem CID 88838835) has the molecular formula C42H31ClO6
and a molecular weight of 667.16 g/mol. Its IUPAC name is 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate.
Molecular Properties
| Compound Name | 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate |
|---|
| PubChem CID | 88838835 |
|---|
| Molecular Formula | C42H31ClO6 |
|---|
| Molecular Weight | 667.16 g/mol |
|---|
| Exact Mass | 666.18 |
|---|
| IUPAC Name | 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate |
|---|
| SMILES | Cc1ccc2[o+]c(C=Cc3ccccc3)c(-c3ccccc3)c(C=C3C=C(C=Cc4ccccc4)Oc4ccccc43)c2c1.[O-][Cl+3]([O-])([O-])[O-] |
|---|
| InChI | InChI=1S/C42H31O2.ClHO4/c1-30-21-25-40-37(27-30)38(42(33-17-9-4-10-18-33)41(44-40)26-23-32-15-7-3-8-16-32)29-34-28-35(24-22-31-13-5-2-6-14-31)43-39-20-12-11-19-36(34)39;2-1(3,4)5/h2-29H,1H3;(H,2,3,4,5)/q+1;/p-1 |
|---|
| InChIKey | ROTBZLQZXDLBGC-UHFFFAOYSA-M |
|---|
| XLogP | 6.63 |
|---|
| TPSA | 112.77 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 49 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 667.16 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
|---|
Analyze 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate 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 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate?
The IUPAC name of 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate (CID 88838835) is 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate.
What is the SMILES notation for 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate?
The canonical SMILES for 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate is Cc1ccc2[o+]c(C=Cc3ccccc3)c(-c3ccccc3)c(C=C3C=C(C=Cc4ccccc4)Oc4ccccc43)c2c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate?
The InChIKey is ROTBZLQZXDLBGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H31O2.ClHO4/c1-30-21-25-40-37(27-30)38(42(33-17-9-4-10-18-33)41(44-40)26-23-32-15-7-3-8-16-32)29-34-28-35(24-22-31-13-5-2-6-14-31)43-39-20-12-11-19-36(34)39;2-1(3,4)5/h2-29H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate?
6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate has a molecular weight of 667.16 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-phenyl-2-(2-phenylethenyl)-4-[[2-(2-phenylethenyl)chromen-4-ylidene]methyl]chromenylium perchlorate is sourced from PubChem (CID 88838835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).