[2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+))

C52H71Cl2N2PRu2+4 — CID 175785708

IUPAC[2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+))
SMILESCC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)C1=C1C(=Cc2ccccc2)C(Cl)(P(C2CCCCC2)C2CCCCC2)CCC1Cl.[Ru+2].[Ru+2]
InChIInChI=1S/C52H71Cl2N2P.2Ru/c1-35(2)42-26-18-27-43(36(3)4)49(42)55-32-33-56(50-44(37(5)6)28-19-29-45(50)38(7)8)51(55)48-46(34-39-20-12-9-13-21-39)52(54,31-30-47(48)53)57(40-22-14-10-15-23-40)41-24-16-11-17-25-41;;/h9,12-13,18-21,26-29,34-38,40-41,47H,10-11,14-17,22-25,30-33H2,1-8H3;;/q;2*+2
InChIKeyCYYYHPODEBYGRT-UHFFFAOYSA-N
MW1028.17 g/mol
LogP16.28
Rot. Bonds10

About [2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+))

[2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+)) (PubChem CID 175785708) has the molecular formula C52H71Cl2N2PRu2+4 and a molecular weight of 1028.17 g/mol. Its IUPAC name is [2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+)).

Molecular Properties

Compound Name[2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+))
PubChem CID175785708
Molecular FormulaC52H71Cl2N2PRu2+4
Molecular Weight1028.17 g/mol
Exact Mass1028.28
IUPAC Name[2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+))
SMILESCC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)C1=C1C(=Cc2ccccc2)C(Cl)(P(C2CCCCC2)C2CCCCC2)CCC1Cl.[Ru+2].[Ru+2]
InChIInChI=1S/C52H71Cl2N2P.2Ru/c1-35(2)42-26-18-27-43(36(3)4)49(42)55-32-33-56(50-44(37(5)6)28-19-29-45(50)38(7)8)51(55)48-46(34-39-20-12-9-13-21-39)52(54,31-30-47(48)53)57(40-22-14-10-15-23-40)41-24-16-11-17-25-41;;/h9,12-13,18-21,26-29,34-38,40-41,47H,10-11,14-17,22-25,30-33H2,1-8H3;;/q;2*+2
InChIKeyCYYYHPODEBYGRT-UHFFFAOYSA-N
XLogP16.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.17
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+))?
The IUPAC name of [2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+)) (CID 175785708) is [2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+)).
What is the SMILES notation for [2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+))?
The canonical SMILES for [2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+)) is CC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)C1=C1C(=Cc2ccccc2)C(Cl)(P(C2CCCCC2)C2CCCCC2)CCC1Cl.[Ru+2].[Ru+2].
What is the InChIKey of [2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+))?
The InChIKey is CYYYHPODEBYGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H71Cl2N2P.2Ru/c1-35(2)42-26-18-27-43(36(3)4)49(42)55-32-33-56(50-44(37(5)6)28-19-29-45(50)38(7)8)51(55)48-46(34-39-20-12-9-13-21-39)52(54,31-30-47(48)53)57(40-22-14-10-15-23-40)41-24-16-11-17-25-41;;/h9,12-13,18-21,26-29,34-38,40-41,47H,10-11,14-17,22-25,30-33H2,1-8H3;;/q;2*+2.
What are the key properties of [2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+))?
[2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+)) has a molecular weight of 1028.17 g/mol, XLogP of 16.28, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+)) is sourced from PubChem (CID 175785708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).