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

C38H42N4P2+2 — CID 164668856

IUPAC[1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane
SMILESCN1CC[NH+](c2ccccc2[NH+]2CCN(C)C2P(c2ccccc2)c2ccccc2)C1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40N4P2/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/h3-26,37-38H,27-30H2,1-2H3/p+2
InChIKeyFVRKOKUMXIURCM-UHFFFAOYSA-P
MW616.73 g/mol
LogP3.44
Rot. Bonds8

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

[1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane (PubChem CID 164668856) has the molecular formula C38H42N4P2+2 and a molecular weight of 616.73 g/mol. Its IUPAC name is [1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane.

Molecular Properties

Compound Name[1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane
PubChem CID164668856
Molecular FormulaC38H42N4P2+2
Molecular Weight616.73 g/mol
Exact Mass616.29
IUPAC Name[1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane
SMILESCN1CC[NH+](c2ccccc2[NH+]2CCN(C)C2P(c2ccccc2)c2ccccc2)C1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40N4P2/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/h3-26,37-38H,27-30H2,1-2H3/p+2
InChIKeyFVRKOKUMXIURCM-UHFFFAOYSA-P
XLogP3.44
TPSA15.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.73
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-4-diphenylphosphanyl-1-methylpyrrolidin-2-yl]-diphenylphosphane
CID 101030870
[(2R)-4-diphenylphosphanyl-1-methylpyrrolidin-2-yl]-diphenylphosphane
CID 88728895
5-methyl-14-oxa-5-aza-2-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 5254946
diphenyl(4-tricyclo[5.2.1.02,6]decanyl)phosphane
CID 117070680
1-methyl-2-phenylazetidine
CID 576373
7-bicyclo[4.1.0]heptanyl(diphenyl)phosphane
CID 13406447
1,2,3-trimethylimidazolidin-1-ium phenoxide
CID 139681265
[(2R)-2-[(1R)-2-diphenylphosphanylcyclopentyl]cyclopentyl]-diphenylphosphane
CID 15361438
[(1R,2R)-2-diphenylphosphanylcyclohexyl]-diphenylphosphane
CID 59800266
2-[[(1S,2S,3S,4R)-2,3-bis(diphenylphosphanyl)-7-bicyclo[2.2.1]heptanyl]oxy]-N,N-diethylethanamine
CID 11813887
borane;methyl(diphenyl)phosphane
CID 13485169
cyclononyl(diphenyl)phosphane
CID 70908257

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane?
The IUPAC name of [1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane (CID 164668856) is [1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane.
What is the SMILES notation for [1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane?
The canonical SMILES for [1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane is CN1CC[NH+](c2ccccc2[NH+]2CCN(C)C2P(c2ccccc2)c2ccccc2)C1P(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane?
The InChIKey is FVRKOKUMXIURCM-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H40N4P2/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/h3-26,37-38H,27-30H2,1-2H3/p+2.
What are the key properties of [1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane?
[1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane has a molecular weight of 616.73 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-diphenylphosphanyl-3-methylimidazolidin-1-ium-1-yl)phenyl]-3-methylimidazolidin-1-ium-2-yl]-diphenylphosphane is sourced from PubChem (CID 164668856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).