(2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine

C50H45IN4 — CID 132506504

IUPAC(2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine
SMILESIc1c([C@H]2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2ccccc2)cccc1[C@H]1N[C@H](c2ccccc2)[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C50H45IN4/c51-44-42(49-52-45(38-24-11-3-12-25-38)47(40-28-15-5-16-29-40)54(49)34-36-20-7-1-8-21-36)32-19-33-43(44)50-53-46(39-26-13-4-14-27-39)48(41-30-17-6-18-31-41)55(50)35-37-22-9-2-10-23-37/h1-33,45-50,52-53H,34-35H2/t45-,46-,47-,48-,49+,50+/m1/s1
InChIKeyPPNDNTQNDANOHH-LFRXGIBISA-N
MW828.84 g/mol
LogP11.46
Rot. Bonds10

About (2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine

(2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine (PubChem CID 132506504) has the molecular formula C50H45IN4 and a molecular weight of 828.84 g/mol. Its IUPAC name is (2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine.

Molecular Properties

Compound Name(2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine
PubChem CID132506504
Molecular FormulaC50H45IN4
Molecular Weight828.84 g/mol
Exact Mass828.27
IUPAC Name(2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine
SMILESIc1c([C@H]2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2ccccc2)cccc1[C@H]1N[C@H](c2ccccc2)[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C50H45IN4/c51-44-42(49-52-45(38-24-11-3-12-25-38)47(40-28-15-5-16-29-40)54(49)34-36-20-7-1-8-21-36)32-19-33-43(44)50-53-46(39-26-13-4-14-27-39)48(41-30-17-6-18-31-41)55(50)35-37-22-9-2-10-23-37/h1-33,45-50,52-53H,34-35H2/t45-,46-,47-,48-,49+,50+/m1/s1
InChIKeyPPNDNTQNDANOHH-LFRXGIBISA-N
XLogP11.46
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.84
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2,4,5-triphenylimidazolidine
CID 12733567
(2R,4R,5R)-1-benzyl-2-[3-[(2R,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylphenyl]-4,5-diphenylimidazolidine
CID 177421796
(4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+)
CID 71551254
(4R)-1,3-dibenzyl-4,5-diphenyl-1,3,2-diazaphospholidin-2-ium 2-oxide
CID 138962724
2-benzyl-4-phenyltriazetidine
CID 121323485
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
CID 23243955
(4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-2-iodophenyl]-4,5-diphenyl-4,5-dihydroimidazole
CID 135029345
methyl (2S,4R,5R)-1-[(3-fluorophenyl)methyl]-2,5-diphenylimidazolidine-4-carboxylate
CID 138980057
(4S,5R)-1-benzyl-5-methyl-4-phenylimidazolidin-2-one
CID 131844665
(2S,6S)-1-benzyl-2,6-dimethyl-4-phenylpiperidine
CID 10039279
(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione
CID 24767043
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine?
The IUPAC name of (2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine (CID 132506504) is (2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine.
What is the SMILES notation for (2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine?
The canonical SMILES for (2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine is Ic1c([C@H]2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2ccccc2)cccc1[C@H]1N[C@H](c2ccccc2)[C@@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine?
The InChIKey is PPNDNTQNDANOHH-LFRXGIBISA-N. The full InChI is InChI=1S/C50H45IN4/c51-44-42(49-52-45(38-24-11-3-12-25-38)47(40-28-15-5-16-29-40)54(49)34-36-20-7-1-8-21-36)32-19-33-43(44)50-53-46(39-26-13-4-14-27-39)48(41-30-17-6-18-31-41)55(50)35-37-22-9-2-10-23-37/h1-33,45-50,52-53H,34-35H2/t45-,46-,47-,48-,49+,50+/m1/s1.
What are the key properties of (2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine?
(2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine has a molecular weight of 828.84 g/mol, XLogP of 11.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-1-benzyl-2-[3-[(2S,4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine is sourced from PubChem (CID 132506504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).