About CID 157305239
CID 157305239 (PubChem CID 157305239) has the molecular formula C185H142N20Pd2Pt2
and a molecular weight of 3248.31 g/mol.
Molecular Properties
| Compound Name | CID 157305239 |
|---|
| PubChem CID | 157305239 |
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| Molecular Formula | C185H142N20Pd2Pt2 |
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| Molecular Weight | 3248.31 g/mol |
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| Exact Mass | 3244.91 |
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| IUPAC Name | — |
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| SMILES | C.C.C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c(-n4c5ccccc5c5cccnc54)ccc2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c4cccc5c4n(c3[c-]c2N(c2[c-]c(-n3c4ccccc4c4cccnc43)ccc2)c2ccccc21)-c1ncccc1C5(C)C.CC1(C)c2cc3c4cccc5c6cccnc6n(c3[c-]c2N(c2[c-]c(-n3c6ccccc6c6cccnc63)ccc2)c2ccccc21)c45.CC1(C)c2cc3c4cccc5c6cccnc6n(c3[c-]c2N(c2[c-]c(-n3c6ccccc6c6cccnc63)ccc2)c2ccccc21)c45.[Pd+2].[Pd+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/C49H39N5.C46H33N5.2C43H27N5.4CH4.2Pd.2Pt/c1-47(2)34-19-8-10-24-41(34)52(30-15-11-16-31(27-30)53-40-23-9-7-17-32(40)33-18-13-25-50-45(33)53)42-29-43-39(28-38(42)47)49(5,6)36-21-12-20-35-44(36)54(43)46-37(48(35,3)4)22-14-26-51-46;1-45(2)34-18-6-8-22-39(34)49(28-13-9-14-29(25-28)50-38-21-7-5-15-30(38)32-17-11-23-47-43(32)50)41-27-40-33(26-37(41)45)31-16-10-19-35-42(31)51(40)44-36(46(35,3)4)20-12-24-48-44;2*1-43(2)34-18-4-6-20-37(34)46(26-11-7-12-27(23-26)47-36-19-5-3-13-28(36)31-16-9-21-44-41(31)47)39-25-38-33(24-35(39)43)30-15-8-14-29-32-17-10-22-45-42(32)48(38)40(29)30;;;;;;;;/h7-26,28H,1-6H3;5-24,26H,1-4H3;2*3-22,24H,1-2H3;4*1H4;;;;/q4*-2;;;;;4*+2 |
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| InChIKey | PXUJMCARHKBXKV-UHFFFAOYSA-N |
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| XLogP | 46.45 |
|---|
| TPSA | 152.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 209 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3248.31 |
| LogP ≤ 5 | 46.45 |
| 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 157305239?
The IUPAC name of CID 157305239 (CID 157305239) is not available.
What is the SMILES notation for CID 157305239?
The canonical SMILES for CID 157305239 is C.C.C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c(-n4c5ccccc5c5cccnc54)ccc2)c2ccccc21)N1c2ncccc2C(C)(C)c2cccc(c21)C3(C)C.CC1(C)c2cc3c4cccc5c4n(c3[c-]c2N(c2[c-]c(-n3c4ccccc4c4cccnc43)ccc2)c2ccccc21)-c1ncccc1C5(C)C.CC1(C)c2cc3c4cccc5c6cccnc6n(c3[c-]c2N(c2[c-]c(-n3c6ccccc6c6cccnc63)ccc2)c2ccccc21)c45.CC1(C)c2cc3c4cccc5c6cccnc6n(c3[c-]c2N(c2[c-]c(-n3c6ccccc6c6cccnc63)ccc2)c2ccccc21)c45.[Pd+2].[Pd+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157305239?
The InChIKey is PXUJMCARHKBXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N5.C46H33N5.2C43H27N5.4CH4.2Pd.2Pt/c1-47(2)34-19-8-10-24-41(34)52(30-15-11-16-31(27-30)53-40-23-9-7-17-32(40)33-18-13-25-50-45(33)53)42-29-43-39(28-38(42)47)49(5,6)36-21-12-20-35-44(36)54(43)46-37(48(35,3)4)22-14-26-51-46;1-45(2)34-18-6-8-22-39(34)49(28-13-9-14-29(25-28)50-38-21-7-5-15-30(38)32-17-11-23-47-43(32)50)41-27-40-33(26-37(41)45)31-16-10-19-35-42(31)51(40)44-36(46(35,3)4)20-12-24-48-44;2*1-43(2)34-18-4-6-20-37(34)46(26-11-7-12-27(23-26)47-36-19-5-3-13-28(36)31-16-9-21-44-41(31)47)39-25-38-33(24-35(39)43)30-15-8-14-29-32-17-10-22-45-42(32)48(38)40(29)30;;;;;;;;/h7-26,28H,1-6H3;5-24,26H,1-4H3;2*3-22,24H,1-2H3;4*1H4;;;;/q4*-2;;;;;4*+2.
What are the key properties of CID 157305239?
CID 157305239 has a molecular weight of 3248.31 g/mol, XLogP of 46.45, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157305239 is sourced from PubChem (CID 157305239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).