About CID 158501504
CID 158501504 (PubChem CID 158501504) has the molecular formula C164H102F4N18O2Pd4
and a molecular weight of 2858.42 g/mol.
Molecular Properties
| Compound Name | CID 158501504 |
|---|
| PubChem CID | 158501504 |
|---|
| Molecular Formula | C164H102F4N18O2Pd4 |
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| Molecular Weight | 2858.42 g/mol |
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| Exact Mass | 2854.45 |
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| IUPAC Name | — |
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| SMILES | Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3c3ccccc3n4-c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3oc3ccccc34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c5ccccc5n(-c5ccccc5)c34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4oc5ccccc5c34)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2] |
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| InChI | InChI=1S/2C44H28FN5.2C38H23FN4O.4Pd/c1-48-37-23-10-7-20-34(37)47-44(48)29-15-13-14-28(26-29)42(45)33-27-38-40(31-18-5-9-22-36(31)50(38)39-24-11-12-25-46-39)41-32-19-6-8-21-35(32)49(43(33)41)30-16-3-2-4-17-30;1-48-37-23-10-7-20-34(37)47-44(48)29-15-13-14-28(26-29)42(45)33-27-38-41(32-19-6-9-22-36(32)50(38)39-24-11-12-25-46-39)43-40(33)31-18-5-8-21-35(31)49(43)30-16-3-2-4-17-30;1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-35(37-34(27)26-14-3-7-18-32(26)44-37)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33;1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-34(35-26-14-3-7-18-32(26)44-37(27)35)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33;;;;/h2*2-25,42H,1H3;2*2-20,36H,1H3;;;;/q4*-2;4*+2 |
|---|
| InChIKey | KMRZMMFASROJRJ-UHFFFAOYSA-N |
|---|
| XLogP | 39.55 |
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| TPSA | 178.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 192 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2858.42 |
| LogP ≤ 5 | 39.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158501504?
The IUPAC name of CID 158501504 (CID 158501504) is not available.
What is the SMILES notation for CID 158501504?
The canonical SMILES for CID 158501504 is Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3c3ccccc3n4-c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3oc3ccccc34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c5ccccc5n(-c5ccccc5)c34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4oc5ccccc5c34)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of CID 158501504?
The InChIKey is KMRZMMFASROJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H28FN5.2C38H23FN4O.4Pd/c1-48-37-23-10-7-20-34(37)47-44(48)29-15-13-14-28(26-29)42(45)33-27-38-40(31-18-5-9-22-36(31)50(38)39-24-11-12-25-46-39)41-32-19-6-8-21-35(32)49(43(33)41)30-16-3-2-4-17-30;1-48-37-23-10-7-20-34(37)47-44(48)29-15-13-14-28(26-29)42(45)33-27-38-41(32-19-6-9-22-36(32)50(38)39-24-11-12-25-46-39)43-40(33)31-18-5-8-21-35(31)49(43)30-16-3-2-4-17-30;1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-35(37-34(27)26-14-3-7-18-32(26)44-37)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33;1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-34(35-26-14-3-7-18-32(26)44-37(27)35)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33;;;;/h2*2-25,42H,1H3;2*2-20,36H,1H3;;;;/q4*-2;4*+2.
What are the key properties of CID 158501504?
CID 158501504 has a molecular weight of 2858.42 g/mol, XLogP of 39.55, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158501504 is sourced from PubChem (CID 158501504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).