[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride

C47H55ClCuN2P — CID 139170571

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1=CP(c1ccccc1)c1ccccc1.Cc1ccccc1.[Cl-].[Cu+]
InChIInChI=1S/C40H47N2P.C7H8.ClH.Cu/c1-28(2)34-21-15-22-35(29(3)4)39(34)41-25-26-42(40-36(30(5)6)23-16-24-37(40)31(7)8)38(41)27-43(32-17-11-9-12-18-32)33-19-13-10-14-20-33;1-7-5-3-2-4-6-7;;/h9-31H,1-8H3;2-6H,1H3;1H;/q;;;+1/p-1
InChIKeyVVHBHRANEXZSRD-UHFFFAOYSA-M
MW777.94 g/mol
LogP9.91
Rot. Bonds9

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride (PubChem CID 139170571) has the molecular formula C47H55ClCuN2P and a molecular weight of 777.94 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride
PubChem CID139170571
Molecular FormulaC47H55ClCuN2P
Molecular Weight777.94 g/mol
Exact Mass776.31
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1=CP(c1ccccc1)c1ccccc1.Cc1ccccc1.[Cl-].[Cu+]
InChIInChI=1S/C40H47N2P.C7H8.ClH.Cu/c1-28(2)34-21-15-22-35(29(3)4)39(34)41-25-26-42(40-36(30(5)6)23-16-24-37(40)31(7)8)38(41)27-43(32-17-11-9-12-18-32)33-19-13-10-14-20-33;1-7-5-3-2-4-6-7;;/h9-31H,1-8H3;2-6H,1H3;1H;/q;;;+1/p-1
InChIKeyVVHBHRANEXZSRD-UHFFFAOYSA-M
XLogP9.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.94
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide
CID 139168157
bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl]-diiodogermane
CID 177405397
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-(3-methylbut-2-enylidene)imidazole
CID 46189436
1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one
CID 46189622
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-1-(4-methylphenyl)pent-3-enylidene]imidazole
CID 46187115
bis(1-methyl-2-propan-2-ylbenzene);toluene
CID 162261210
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-iodosilyl]-iodosilane
CID 177492697
CID 101393152
CID 101393152
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-triazole
CID 67468757
tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene
CID 139157933
bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene
CID 139127962
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
CID 139138147

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride (CID 139170571) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride is CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1=CP(c1ccccc1)c1ccccc1.Cc1ccccc1.[Cl-].[Cu+].
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride?
The InChIKey is VVHBHRANEXZSRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H47N2P.C7H8.ClH.Cu/c1-28(2)34-21-15-22-35(29(3)4)39(34)41-25-26-42(40-36(30(5)6)23-16-24-37(40)31(7)8)38(41)27-43(32-17-11-9-12-18-32)33-19-13-10-14-20-33;1-7-5-3-2-4-6-7;;/h9-31H,1-8H3;2-6H,1H3;1H;/q;;;+1/p-1.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphane;copper(1+);toluene;chloride has a molecular weight of 777.94 g/mol, XLogP of 9.91, 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]methyl-diphenylphosphane;copper(1+);toluene;chloride is sourced from PubChem (CID 139170571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).