[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane

C54H73N4P2+ — CID 132850209

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1PP=c1n(-c2c(C(C)C)cccc2C(C)C)ccn1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C54H73N4P2/c1-33(2)41-21-17-22-42(34(3)4)49(41)55-29-30-56(50-43(35(5)6)23-18-24-44(50)36(7)8)53(55)59-60-54-57(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-58(54)52-47(39(13)14)27-20-28-48(52)40(15)16/h17-40,59H,1-16H3/q+1
InChIKeyBKZFMZAGDJZGNL-UHFFFAOYSA-N
MW840.15 g/mol
LogP15.72
Rot. Bonds14

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane (PubChem CID 132850209) has the molecular formula C54H73N4P2+ and a molecular weight of 840.15 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane
PubChem CID132850209
Molecular FormulaC54H73N4P2+
Molecular Weight840.15 g/mol
Exact Mass839.53
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1PP=c1n(-c2c(C(C)C)cccc2C(C)C)ccn1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C54H73N4P2/c1-33(2)41-21-17-22-42(34(3)4)49(41)55-29-30-56(50-43(35(5)6)23-18-24-44(50)36(7)8)53(55)59-60-54-57(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-58(54)52-47(39(13)14)27-20-28-48(52)40(15)16/h17-40,59H,1-16H3/q+1
InChIKeyBKZFMZAGDJZGNL-UHFFFAOYSA-N
XLogP15.72
TPSA18.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.15
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 139124493
CID 139124493
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate
CID 56931456
2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide
CID 46187112
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-nitroboranuide
CID 139114892
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
CID 155661815
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide
CID 46189433
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-(sulfidomethylidyneazaniumyl)boranuide
CID 139114890
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-tetrafluorosilanuide;toluene
CID 139102233
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-methylsilylidene]silanide
CID 139124673
CID 139142727
CID 139142727
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate
CID 141164951
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione
CID 159630899

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane (CID 132850209) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1PP=c1n(-c2c(C(C)C)cccc2C(C)C)ccn1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane?
The InChIKey is BKZFMZAGDJZGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H73N4P2/c1-33(2)41-21-17-22-42(34(3)4)49(41)55-29-30-56(50-43(35(5)6)23-18-24-44(50)36(7)8)53(55)59-60-54-57(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-58(54)52-47(39(13)14)27-20-28-48(52)40(15)16/h17-40,59H,1-16H3/q+1.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane has a molecular weight of 840.15 g/mol, XLogP of 15.72, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane is sourced from PubChem (CID 132850209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).