About CID 163667700
CID 163667700 (PubChem CID 163667700) has the molecular formula C139H81N15O3Pd3
and a molecular weight of 2328.54 g/mol.
Molecular Properties
| Compound Name | CID 163667700 |
|---|
| PubChem CID | 163667700 |
|---|
| Molecular Formula | C139H81N15O3Pd3 |
|---|
| Molecular Weight | 2328.54 g/mol |
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| Exact Mass | 2325.38 |
|---|
| IUPAC Name | — |
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| SMILES | CC(C)(C)c1ccnc2c1c1cccc3c4ccc(Oc5[c-]c6c(cc5)c5ncccc5n5c(-c7ccccc7)c(-c7ccccc7)nc65)[c-]c4n2c31.[Pd+2].[Pd+2].[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c5c(-c6ccccc6)ccnc5n3c24)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c5cccnc5n3c24)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1cccnc21 |
|---|
| InChI | InChI=1S/C49H27N5O.C47H31N5O.C43H23N5O.3Pd/c1-4-12-30(13-5-1)35-25-27-51-49-43(35)39-19-10-18-38-36-23-21-34(29-42(36)54(49)47(38)39)55-33-22-24-37-40(28-33)48-52-44(31-14-6-2-7-15-31)46(32-16-8-3-9-17-32)53(48)41-20-11-26-50-45(37)41;1-47(2,3)37-23-25-49-46-40(37)35-17-10-16-34-32-21-19-31(27-39(32)52(46)44(34)35)53-30-20-22-33-36(26-30)45-50-41(28-12-6-4-7-13-28)43(29-14-8-5-9-15-29)51(45)38-18-11-24-48-42(33)38;1-3-10-26(11-4-1)38-40(27-12-5-2-6-13-27)47-36-17-9-22-44-39(36)31-21-19-28(24-35(31)43(47)46-38)49-29-18-20-30-32-14-7-15-33-34-16-8-23-45-42(34)48(41(32)33)37(30)25-29;;;/h1-27H;4-25H,1-3H3;1-23H;;;/q3*-2;3*+2 |
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| InChIKey | HCOITGLJYFOPNC-UHFFFAOYSA-N |
|---|
| XLogP | 33.88 |
|---|
| TPSA | 170.16 Ų |
|---|
| H-Bond Donors | |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 160 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2328.54 |
| LogP ≤ 5 | 33.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 163667700?
The IUPAC name of CID 163667700 (CID 163667700) is not available.
What is the SMILES notation for CID 163667700?
The canonical SMILES for CID 163667700 is CC(C)(C)c1ccnc2c1c1cccc3c4ccc(Oc5[c-]c6c(cc5)c5ncccc5n5c(-c7ccccc7)c(-c7ccccc7)nc65)[c-]c4n2c31.[Pd+2].[Pd+2].[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c5c(-c6ccccc6)ccnc5n3c24)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c5cccnc5n3c24)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1cccnc21.
What is the InChIKey of CID 163667700?
The InChIKey is HCOITGLJYFOPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N5O.C47H31N5O.C43H23N5O.3Pd/c1-4-12-30(13-5-1)35-25-27-51-49-43(35)39-19-10-18-38-36-23-21-34(29-42(36)54(49)47(38)39)55-33-22-24-37-40(28-33)48-52-44(31-14-6-2-7-15-31)46(32-16-8-3-9-17-32)53(48)41-20-11-26-50-45(37)41;1-47(2,3)37-23-25-49-46-40(37)35-17-10-16-34-32-21-19-31(27-39(32)52(46)44(34)35)53-30-20-22-33-36(26-30)45-50-41(28-12-6-4-7-13-28)43(29-14-8-5-9-15-29)51(45)38-18-11-24-48-42(33)38;1-3-10-26(11-4-1)38-40(27-12-5-2-6-13-27)47-36-17-9-22-44-39(36)31-21-19-28(24-35(31)43(47)46-38)49-29-18-20-30-32-14-7-15-33-34-16-8-23-45-42(34)48(41(32)33)37(30)25-29;;;/h1-27H;4-25H,1-3H3;1-23H;;;/q3*-2;3*+2.
What are the key properties of CID 163667700?
CID 163667700 has a molecular weight of 2328.54 g/mol, XLogP of 33.88, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163667700 is sourced from PubChem (CID 163667700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).