About CID 157137940
CID 157137940 (PubChem CID 157137940) has the molecular formula C124H79Mn3N13P2S+2
and a molecular weight of 2009.92 g/mol.
Molecular Properties
| Compound Name | CID 157137940 |
|---|
| PubChem CID | 157137940 |
|---|
| Molecular Formula | C124H79Mn3N13P2S+2 |
|---|
| Molecular Weight | 2009.92 g/mol |
|---|
| Exact Mass | 2008.39 |
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| IUPAC Name | — |
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| SMILES | [Mn+2].[Mn+2].[Mn+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.3Mn/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 | GWXXGVCYJVZXQC-UHFFFAOYSA-P |
|---|
| 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 | 2009.92 |
| 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 157137940?
The IUPAC name of CID 157137940 (CID 157137940) is not available.
What is the SMILES notation for CID 157137940?
The canonical SMILES for CID 157137940 is [Mn+2].[Mn+2].[Mn+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 157137940?
The InChIKey is GWXXGVCYJVZXQC-UHFFFAOYSA-P. The full InChI is InChI=1S/C49H30N3P.C43H27N4P.C32H20N6S.3Mn/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 157137940?
CID 157137940 has a molecular weight of 2009.92 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 157137940 is sourced from PubChem (CID 157137940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).