About CID 163669677
CID 163669677 (PubChem CID 163669677) has the molecular formula C164H116F4N16O2Pd4S2
and a molecular weight of 2908.65 g/mol.
Molecular Properties
| Compound Name | CID 163669677 |
|---|
| PubChem CID | 163669677 |
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| Molecular Formula | C164H116F4N16O2Pd4S2 |
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| Molecular Weight | 2908.65 g/mol |
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| Exact Mass | 2904.50 |
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| IUPAC Name | — |
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| SMILES | Cn1c(-c2[c-]c(C(F)c3[c-]c4c(cc3)C(C)(C)c3cc5c(cc3N4c3ccccn3)oc3ccccc35)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(cc3)C(C)(C)c3cc5c(cc3N4c3ccccn3)sc3ccccc35)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(cc3)C(C)(C)c3cc5oc6ccccc6c5cc3N4c3ccccn3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(cc3)C(C)(C)c3cc5sc6ccccc6c5cc3N4c3ccccn3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2] |
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| InChI | InChI=1S/2C41H29FN4O.2C41H29FN4S.4Pd/c1-41(2)30-19-18-26(39(42)25-11-10-12-27(21-25)40-44-32-14-5-6-15-33(32)45(40)3)22-34(30)46(38-17-8-9-20-43-38)35-23-29-28-13-4-7-16-36(28)47-37(29)24-31(35)41;1-41(2)30-19-18-26(39(42)25-11-10-12-27(21-25)40-44-32-14-5-6-15-33(32)45(40)3)22-34(30)46(38-17-8-9-20-43-38)35-24-37-29(23-31(35)41)28-13-4-7-16-36(28)47-37;1-41(2)30-19-18-26(39(42)25-11-10-12-27(21-25)40-44-32-14-5-6-15-33(32)45(40)3)22-34(30)46(38-17-8-9-20-43-38)35-23-29-28-13-4-7-16-36(28)47-37(29)24-31(35)41;1-41(2)30-19-18-26(39(42)25-11-10-12-27(21-25)40-44-32-14-5-6-15-33(32)45(40)3)22-34(30)46(38-17-8-9-20-43-38)35-24-37-29(23-31(35)41)28-13-4-7-16-36(28)47-37;;;;/h4*4-20,23-24,39H,1-3H3;;;;/q4*-2;4*+2 |
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| InChIKey | ZUJVVWZWVXCLMH-UHFFFAOYSA-N |
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| XLogP | 42.14 |
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| TPSA | 162.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 16 |
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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 | 2908.65 |
| LogP ≤ 5 | 42.14 |
| 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 163669677?
The IUPAC name of CID 163669677 (CID 163669677) is not available.
What is the SMILES notation for CID 163669677?
The canonical SMILES for CID 163669677 is Cn1c(-c2[c-]c(C(F)c3[c-]c4c(cc3)C(C)(C)c3cc5c(cc3N4c3ccccn3)oc3ccccc35)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(cc3)C(C)(C)c3cc5c(cc3N4c3ccccn3)sc3ccccc35)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(cc3)C(C)(C)c3cc5oc6ccccc6c5cc3N4c3ccccn3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c4c(cc3)C(C)(C)c3cc5sc6ccccc6c5cc3N4c3ccccn3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of CID 163669677?
The InChIKey is ZUJVVWZWVXCLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H29FN4O.2C41H29FN4S.4Pd/c1-41(2)30-19-18-26(39(42)25-11-10-12-27(21-25)40-44-32-14-5-6-15-33(32)45(40)3)22-34(30)46(38-17-8-9-20-43-38)35-23-29-28-13-4-7-16-36(28)47-37(29)24-31(35)41;1-41(2)30-19-18-26(39(42)25-11-10-12-27(21-25)40-44-32-14-5-6-15-33(32)45(40)3)22-34(30)46(38-17-8-9-20-43-38)35-24-37-29(23-31(35)41)28-13-4-7-16-36(28)47-37;1-41(2)30-19-18-26(39(42)25-11-10-12-27(21-25)40-44-32-14-5-6-15-33(32)45(40)3)22-34(30)46(38-17-8-9-20-43-38)35-23-29-28-13-4-7-16-36(28)47-37(29)24-31(35)41;1-41(2)30-19-18-26(39(42)25-11-10-12-27(21-25)40-44-32-14-5-6-15-33(32)45(40)3)22-34(30)46(38-17-8-9-20-43-38)35-24-37-29(23-31(35)41)28-13-4-7-16-36(28)47-37;;;;/h4*4-20,23-24,39H,1-3H3;;;;/q4*-2;4*+2.
What are the key properties of CID 163669677?
CID 163669677 has a molecular weight of 2908.65 g/mol, XLogP of 42.14, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163669677 is sourced from PubChem (CID 163669677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).