1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium)

C47H100Cl2OP4Ru2+4 — CID 176610655

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)
• PubChem CID: 176610655
• Molecular Formula: C47H100Cl2OP4Ru2+4
• Molecular Weight: 1078.26 g/mol
• Exact Mass: 1078.42
• IUPAC Name: 1,4-bis(ethenyl)benzene;bis(chlororuthenium(1+));methanol;tetrakis(tri(propan-2-yl)phosphanium)
• 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
• 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
• InChIKey: BKTKIKOIEQKLTL-UHFFFAOYSA-P
• XLogP: 17.26
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

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'}

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).