About 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane)
4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane) (PubChem CID 54357997) has the molecular formula C94H80INO2P4
and a molecular weight of 1506.48 g/mol. Its IUPAC name is 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane).
Molecular Properties
| Compound Name | 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane) |
|---|
| PubChem CID | 54357997 |
|---|
| Molecular Formula | C94H80INO2P4 |
|---|
| Molecular Weight | 1506.48 g/mol |
|---|
| Exact Mass | 1505.42 |
|---|
| IUPAC Name | 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane) |
|---|
| SMILES | Cc1cc(-c2ccc(C=O)cc2C)ccn1.Cc1cc(C=O)ccc1I.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1 |
|---|
| InChI | InChI=1S/4C18H15P.C14H13NO.C8H7IO/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-7-12(9-16)3-4-14(10)13-5-6-15-11(2)8-13;1-6-4-7(5-10)2-3-8(6)9/h4*1-15H;3-9H,1-2H3;2-5H,1H3 |
|---|
| InChIKey | UKMBTFGWHNPJRV-UHFFFAOYSA-N |
|---|
| XLogP | 19.37 |
|---|
| TPSA | 47.03 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 102 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1506.48 |
| LogP ≤ 5 | 19.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane) 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 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane)?
The IUPAC name of 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane) (CID 54357997) is 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane).
What is the SMILES notation for 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane)?
The canonical SMILES for 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane) is Cc1cc(-c2ccc(C=O)cc2C)ccn1.Cc1cc(C=O)ccc1I.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane)?
The InChIKey is UKMBTFGWHNPJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C14H13NO.C8H7IO/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-7-12(9-16)3-4-14(10)13-5-6-15-11(2)8-13;1-6-4-7(5-10)2-3-8(6)9/h4*1-15H;3-9H,1-2H3;2-5H,1H3.
What are the key properties of 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane)?
4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane) has a molecular weight of 1506.48 g/mol, XLogP of 19.37, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane) is sourced from PubChem (CID 54357997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).