[4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+)

C54H49Cl2N2PRu+2 — CID 175897774

IUPAC[4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+)
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=C2C=CC(P(=C3C=C(c4ccccc4)c4ccccc43)(c3ccccc3)c3ccccc3)=C(Cl)C2Cl)c(C)c1.[Ru+2]
InChIInChI=1S/C54H49Cl2N2P.Ru/c1-35-30-37(3)52(38(4)31-35)57-28-29-58(53-39(5)32-36(2)33-40(53)6)54(57)46-26-27-48(51(56)50(46)55)59(42-20-12-8-13-21-42,43-22-14-9-15-23-43)49-34-47(41-18-10-7-11-19-41)44-24-16-17-25-45(44)49;/h7-27,30-34,50H,28-29H2,1-6H3;/q;+2
InChIKeyFCWBYBDQFSFTNS-UHFFFAOYSA-N
MW928.95 g/mol
LogP13.04
Rot. Bonds6

About [4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+)

[4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+) (PubChem CID 175897774) has the molecular formula C54H49Cl2N2PRu+2 and a molecular weight of 928.95 g/mol. Its IUPAC name is [4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+).

Molecular Properties

Compound Name[4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+)
PubChem CID175897774
Molecular FormulaC54H49Cl2N2PRu+2
Molecular Weight928.95 g/mol
Exact Mass928.20
IUPAC Name[4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+)
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=C2C=CC(P(=C3C=C(c4ccccc4)c4ccccc43)(c3ccccc3)c3ccccc3)=C(Cl)C2Cl)c(C)c1.[Ru+2]
InChIInChI=1S/C54H49Cl2N2P.Ru/c1-35-30-37(3)52(38(4)31-35)57-28-29-58(53-39(5)32-36(2)33-40(53)6)54(57)46-26-27-48(51(56)50(46)55)59(42-20-12-8-13-21-42,43-22-14-9-15-23-43)49-34-47(41-18-10-7-11-19-41)44-24-16-17-25-45(44)49;/h7-27,30-34,50H,28-29H2,1-6H3;/q;+2
InChIKeyFCWBYBDQFSFTNS-UHFFFAOYSA-N
XLogP13.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.95
LogP ≤ 513.04
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 [4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+)?
The IUPAC name of [4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+) (CID 175897774) is [4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+).
What is the SMILES notation for [4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+)?
The canonical SMILES for [4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+) is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=C2C=CC(P(=C3C=C(c4ccccc4)c4ccccc43)(c3ccccc3)c3ccccc3)=C(Cl)C2Cl)c(C)c1.[Ru+2].
What is the InChIKey of [4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+)?
The InChIKey is FCWBYBDQFSFTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49Cl2N2P.Ru/c1-35-30-37(3)52(38(4)31-35)57-28-29-58(53-39(5)32-36(2)33-40(53)6)54(57)46-26-27-48(51(56)50(46)55)59(42-20-12-8-13-21-42,43-22-14-9-15-23-43)49-34-47(41-18-10-7-11-19-41)44-24-16-17-25-45(44)49;/h7-27,30-34,50H,28-29H2,1-6H3;/q;+2.
What are the key properties of [4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+)?
[4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+) has a molecular weight of 928.95 g/mol, XLogP of 13.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+) is sourced from PubChem (CID 175897774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).