About 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium)
1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium) (PubChem CID 176610655) has the molecular formula C47H100Cl2OP4Ru2+4
and a molecular weight of 1078.26 g/mol. Its IUPAC name is 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium).
Molecular Properties
| Compound Name | 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium) |
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| PubChem CID | 176610655 |
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| Molecular Formula | C47H100Cl2OP4Ru2+4 |
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| Molecular Weight | 1078.26 g/mol |
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| Exact Mass | 1078.42 |
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| IUPAC Name | 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium) |
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| SMILES | CC(C)[PH+](C(C)C)C(C)C.CC(C)[PH+](C(C)C)C(C)C.CC(C)[PH+](C(C)C)C(C)C.CC(C)[PH+](C(C)C)C(C)C.CO.Cl[Ru+].Cl[Ru+].[H]/[C-]=C\c1ccc(/C=[C-]\[H])cc1 |
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| InChI | InChI=1S/C10H8.4C9H21P.CH4O.2ClH.2Ru/c1-3-9-5-7-10(4-2)8-6-9;4*1-7(2)10(8(3)4)9(5)6;1-2;;;;/h1-8H;4*7-9H,1-6H3;2H,1H3;2*1H;;/q-2;;;;;;;;2*+2/p+2 |
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| InChIKey | BKTKIKOIEQKLTL-UHFFFAOYSA-P |
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| XLogP | 17.26 |
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| TPSA | 20.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1078.26 |
| LogP ≤ 5 | 17.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
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 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium)?
The IUPAC name of 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium) (CID 176610655) is 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium).
What is the SMILES notation for 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium)?
The canonical SMILES for 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium) is CC(C)[PH+](C(C)C)C(C)C.CC(C)[PH+](C(C)C)C(C)C.CC(C)[PH+](C(C)C)C(C)C.CC(C)[PH+](C(C)C)C(C)C.CO.Cl[Ru+].Cl[Ru+].[H]/[C-]=C\c1ccc(/C=[C-]\[H])cc1.
What is the InChIKey of 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium)?
The InChIKey is BKTKIKOIEQKLTL-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H8.4C9H21P.CH4O.2ClH.2Ru/c1-3-9-5-7-10(4-2)8-6-9;4*1-7(2)10(8(3)4)9(5)6;1-2;;;;/h1-8H;4*7-9H,1-6H3;2H,1H3;2*1H;;/q-2;;;;;;;;2*+2/p+2.
What are the key properties of 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium)?
1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium) has a molecular weight of 1078.26 g/mol, XLogP of 17.26, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium) is sourced from PubChem (CID 176610655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).