[1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane

C38H34N4P2+2 — CID 101476779

IUPAC[1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane
SMILESC[n+]1ccn(-c2ccccc2-n2cc[n+](C)c2P(c2ccccc2)c2ccccc2)c1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H34N4P2/c1-39-27-29-41(37(39)43(31-17-7-3-8-18-31)32-19-9-4-10-20-32)35-25-15-16-26-36(35)42-30-28-40(2)38(42)44(33-21-11-5-12-22-33)34-23-13-6-14-24-34/h3-30H,1-2H3/q+2
InChIKeyVNHNWJVLCDFLJQ-UHFFFAOYSA-N
MW608.67 g/mol
LogP4.43
Rot. Bonds8

About [1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane

[1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane (PubChem CID 101476779) has the molecular formula C38H34N4P2+2 and a molecular weight of 608.67 g/mol. Its IUPAC name is [1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane.

Molecular Properties

Compound Name[1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane
PubChem CID101476779
Molecular FormulaC38H34N4P2+2
Molecular Weight608.67 g/mol
Exact Mass608.22
IUPAC Name[1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane
SMILESC[n+]1ccn(-c2ccccc2-n2cc[n+](C)c2P(c2ccccc2)c2ccccc2)c1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H34N4P2/c1-39-27-29-41(37(39)43(31-17-7-3-8-18-31)32-19-9-4-10-20-32)35-25-15-16-26-36(35)42-30-28-40(2)38(42)44(33-21-11-5-12-22-33)34-23-13-6-14-24-34/h3-30H,1-2H3/q+2
InChIKeyVNHNWJVLCDFLJQ-UHFFFAOYSA-N
XLogP4.43
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride
CID 160830505
3-methyl-4H-imidazo[1,2-a]indol-3-ium
CID 157267429
ethane;triphenylphosphane
CID 90942156
triphenylphosphane
CID 139056248
2-hexadecyl-1-methyl-3-phenylimidazol-1-ium
CID 87896968
rhenium;bis(triphenylphosphane);trichloride;hydrate
CID 131675016
pentakis(palladium);hexadecakis(triphenylphosphane)
CID 173116735
copper monohydride;hexakis(triphenylphosphane)
CID 134992255
tetrakis(triphenylphosphane);dihydrochloride
CID 172855409
triphenylphosphane;yttrium
CID 139917776
iron dihydride;tetrakis(triphenylphosphane)
CID 172730134
silane;triphenylphosphane
CID 161037280

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane?
The IUPAC name of [1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane (CID 101476779) is [1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane.
What is the SMILES notation for [1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane?
The canonical SMILES for [1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane is C[n+]1ccn(-c2ccccc2-n2cc[n+](C)c2P(c2ccccc2)c2ccccc2)c1P(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane?
The InChIKey is VNHNWJVLCDFLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4P2/c1-39-27-29-41(37(39)43(31-17-7-3-8-18-31)32-19-9-4-10-20-32)35-25-15-16-26-36(35)42-30-28-40(2)38(42)44(33-21-11-5-12-22-33)34-23-13-6-14-24-34/h3-30H,1-2H3/q+2.
What are the key properties of [1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane?
[1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane has a molecular weight of 608.67 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-diphenylphosphanyl-3-methylimidazol-3-ium-1-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-diphenylphosphane is sourced from PubChem (CID 101476779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).