About CID 157427191
CID 157427191 (PubChem CID 157427191) has the molecular formula C124H79N13P2Pt3S+2
and a molecular weight of 2430.34 g/mol.
Molecular Properties
| Compound Name | CID 157427191 |
|---|
| PubChem CID | 157427191 |
|---|
| Molecular Formula | C124H79N13P2Pt3S+2 |
|---|
| Molecular Weight | 2430.34 g/mol |
|---|
| Exact Mass | 2428.47 |
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| IUPAC Name | — |
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| SMILES | [Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2cccc3cccnc23)cccc1-n1c2[c-]c3c(ccc4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c34)cc2c2ccccc21.[c-]1c(-c2ccccn2)cccc1-n1c2ccccc2n2c3ccc4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c4c3[c-]c12.[c-]1c(-n2ncc3ccccc32)cccc1-n1c2ccccc2n2c3sc4c(c3[c-]c12)N(c1ccccn1)CC4 |
|---|
| InChI | InChI=1S/C49H30N3P.C43H27N4P.C32H20N6S.3Pt/c1-3-18-37(19-4-1)53(38-20-5-2-6-21-38)52-46-26-10-8-22-40(46)42-28-27-35-31-44-41-23-7-9-25-45(41)51(47(44)32-43(35)49(42)52)36-17-11-15-34(30-36)39-24-12-14-33-16-13-29-50-48(33)39;1-3-16-32(17-4-1)48(33-18-5-2-6-19-33)47-39-22-8-7-20-34(39)35-25-26-38-36(43(35)47)29-42-45(40-23-9-10-24-41(40)46(38)42)31-15-13-14-30(28-31)37-21-11-12-27-44-37;1-2-11-25-21(8-1)20-34-38(25)23-10-7-9-22(18-23)36-26-12-3-4-13-27(26)37-30(36)19-24-31-28(39-32(24)37)15-17-35(31)29-14-5-6-16-33-29;;;/h1-29,31H;1-27H;1-14,16,20H,15,17H2;;;/q3*-2;3*+2/p+2 |
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| InChIKey | WWXVXDBXXGFLHT-UHFFFAOYSA-P |
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| XLogP | 28.04 |
|---|
| TPSA | 93.20 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 143 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2430.34 |
| LogP ≤ 5 | 28.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157427191?
The IUPAC name of CID 157427191 (CID 157427191) is not available.
What is the SMILES notation for CID 157427191?
The canonical SMILES for CID 157427191 is [Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2cccc3cccnc23)cccc1-n1c2[c-]c3c(ccc4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c34)cc2c2ccccc21.[c-]1c(-c2ccccn2)cccc1-n1c2ccccc2n2c3ccc4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c4c3[c-]c12.[c-]1c(-n2ncc3ccccc32)cccc1-n1c2ccccc2n2c3sc4c(c3[c-]c12)N(c1ccccn1)CC4.
What is the InChIKey of CID 157427191?
The InChIKey is WWXVXDBXXGFLHT-UHFFFAOYSA-P. The full InChI is InChI=1S/C49H30N3P.C43H27N4P.C32H20N6S.3Pt/c1-3-18-37(19-4-1)53(38-20-5-2-6-21-38)52-46-26-10-8-22-40(46)42-28-27-35-31-44-41-23-7-9-25-45(41)51(47(44)32-43(35)49(42)52)36-17-11-15-34(30-36)39-24-12-14-33-16-13-29-50-48(33)39;1-3-16-32(17-4-1)48(33-18-5-2-6-19-33)47-39-22-8-7-20-34(39)35-25-26-38-36(43(35)47)29-42-45(40-23-9-10-24-41(40)46(38)42)31-15-13-14-30(28-31)37-21-11-12-27-44-37;1-2-11-25-21(8-1)20-34-38(25)23-10-7-9-22(18-23)36-26-12-3-4-13-27(26)37-30(36)19-24-31-28(39-32(24)37)15-17-35(31)29-14-5-6-16-33-29;;;/h1-29,31H;1-27H;1-14,16,20H,15,17H2;;;/q3*-2;3*+2/p+2.
What are the key properties of CID 157427191?
CID 157427191 has a molecular weight of 2430.34 g/mol, XLogP of 28.04, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157427191 is sourced from PubChem (CID 157427191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).