[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel

C45H51Cl2N2NiP — CID 56923621

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cl[Ni]Cl
InChIInChI=1S/C45H51N2P.2ClH.Ni/c1-32(2)39-26-18-27-40(33(3)4)43(39)46-30-31-47(44-41(34(5)6)28-19-29-42(44)35(7)8)45(46)48(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38;;;/h9-35H,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyIGLKEXXECLLIAD-UHFFFAOYSA-L
MW780.49 g/mol
LogP12.66
Rot. Bonds9

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel (PubChem CID 56923621) has the molecular formula C45H51Cl2N2NiP and a molecular weight of 780.49 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel
PubChem CID56923621
Molecular FormulaC45H51Cl2N2NiP
Molecular Weight780.49 g/mol
Exact Mass778.25
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cl[Ni]Cl
InChIInChI=1S/C45H51N2P.2ClH.Ni/c1-32(2)39-26-18-27-40(33(3)4)43(39)46-30-31-47(44-41(34(5)6)28-19-29-42(44)35(7)8)45(46)48(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38;;;/h9-35H,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyIGLKEXXECLLIAD-UHFFFAOYSA-L
XLogP12.66
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.49
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel (CID 56923621) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel is CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cl[Ni]Cl.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel?
The InChIKey is IGLKEXXECLLIAD-UHFFFAOYSA-L. The full InChI is InChI=1S/C45H51N2P.2ClH.Ni/c1-32(2)39-26-18-27-40(33(3)4)43(39)46-30-31-47(44-41(34(5)6)28-19-29-42(44)35(7)8)45(46)48(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38;;;/h9-35H,1-8H3;2*1H;/q;;;+2/p-2.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel has a molecular weight of 780.49 g/mol, XLogP of 12.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane;dichloronickel is sourced from PubChem (CID 56923621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).