(2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine

C66H53IN4 — CID 134849914

IUPAC(2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine
SMILESIc1c([C@H]2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2c3ccccc3cc3ccccc23)cccc1[C@H]1N[C@H](c2ccccc2)[C@@H](c2ccccc2)N1Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C66H53IN4/c67-60-56(65-68-61(44-22-5-1-6-23-44)63(46-26-9-3-10-27-46)70(65)42-58-52-34-17-13-30-48(52)40-49-31-14-18-35-53(49)58)38-21-39-57(60)66-69-62(45-24-7-2-8-25-45)64(47-28-11-4-12-29-47)71(66)43-59-54-36-19-15-32-50(54)41-51-33-16-20-37-55(51)59/h1-41,61-66,68-69H,42-43H2/t61-,62-,63-,64-,65+,66+/m1/s1
InChIKeyXTDWRLKFLAPWIL-AGPSNZLUSA-N
MW1029.08 g/mol
LogP16.08
Rot. Bonds10

About (2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine

(2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine (PubChem CID 134849914) has the molecular formula C66H53IN4 and a molecular weight of 1029.08 g/mol. Its IUPAC name is (2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine.

Molecular Properties

Compound Name(2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine
PubChem CID134849914
Molecular FormulaC66H53IN4
Molecular Weight1029.08 g/mol
Exact Mass1028.33
IUPAC Name(2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine
SMILESIc1c([C@H]2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2c3ccccc3cc3ccccc23)cccc1[C@H]1N[C@H](c2ccccc2)[C@@H](c2ccccc2)N1Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C66H53IN4/c67-60-56(65-68-61(44-22-5-1-6-23-44)63(46-26-9-3-10-27-46)70(65)42-58-52-34-17-13-30-48(52)40-49-31-14-18-35-53(49)58)38-21-39-57(60)66-69-62(45-24-7-2-8-25-45)64(47-28-11-4-12-29-47)71(66)43-59-54-36-19-15-32-50(54)41-51-33-16-20-37-55(51)59/h1-41,61-66,68-69H,42-43H2/t61-,62-,63-,64-,65+,66+/m1/s1
InChIKeyXTDWRLKFLAPWIL-AGPSNZLUSA-N
XLogP16.08
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.08
LogP ≤ 516.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6,9,19,22,25-Hexazapentacyclo[25.5.3.311,17.030,34.014,37]octatriaconta-1(33),11(38),12,14(37),15,17(36),27(35),28,30(34),31-decaene
CID 145975142
N-[[10-[[2-[di(propan-2-yl)amino]ethylamino]methyl]anthracen-9-yl]methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 13841475
N,N'-bis[3-[bis(naphthalen-2-ylmethyl)amino]propyl]butane-1,4-diamine
CID 44412452
(2S)-1-N-[(2S)-1-[(2S)-2-[[[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine
CID 46883226
(2S)-2-benzyl-4-[(1R)-1-[[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]methyl]-2-(2-naphthyl)ethyl]-1-phenethyl-piperazine
CID 46883261
(2S)-2-benzyl-4-[(1S)-1-[[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]methyl]-2-(2-naphthyl)ethyl]-1-phenethyl-piperazine
CID 46883266
(2S)-N1-[(1S)-1-[[(2S)-2-[[[(1R)-1-(aminomethyl)-2-(2-naphthyl)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]-2-phenyl-ethyl]-N2-phenethyl-3-phenyl-propane-1,2-diamine
CID 49773854
(4S,5S)-2-[2-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]phenyl]-1,3-dimethyl-4,5-diphenylimidazolidine
CID 102182826
(1R,2R)-N1,N2-Bis(naphthalen-1-ylmethyl)-1,2-diphenylethane-1,2-diamine
CID 11271849
N~1~,N~2~-Bis[(anthracen-9-yl)methyl]ethane-1,2-diamine
CID 15357805
N,N'-bis(anthracen-9-yl-methyl)cyclohexane-1,2-diamine
CID 59653650
(1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine
CID 134962240

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine?
The IUPAC name of (2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine (CID 134849914) is (2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine.
What is the SMILES notation for (2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine?
The canonical SMILES for (2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine is Ic1c([C@H]2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2c3ccccc3cc3ccccc23)cccc1[C@H]1N[C@H](c2ccccc2)[C@@H](c2ccccc2)N1Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of (2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine?
The InChIKey is XTDWRLKFLAPWIL-AGPSNZLUSA-N. The full InChI is InChI=1S/C66H53IN4/c67-60-56(65-68-61(44-22-5-1-6-23-44)63(46-26-9-3-10-27-46)70(65)42-58-52-34-17-13-30-48(52)40-49-31-14-18-35-53(49)58)38-21-39-57(60)66-69-62(45-24-7-2-8-25-45)64(47-28-11-4-12-29-47)71(66)43-59-54-36-19-15-32-50(54)41-51-33-16-20-37-55(51)59/h1-41,61-66,68-69H,42-43H2/t61-,62-,63-,64-,65+,66+/m1/s1.
What are the key properties of (2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine?
(2S,4R,5R)-1-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine has a molecular weight of 1029.08 g/mol, XLogP of 16.08, 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-(anthracen-9-ylmethyl)-2-[3-[(2S,4R,5R)-1-(anthracen-9-ylmethyl)-4,5-diphenylimidazolidin-2-yl]-2-iodophenyl]-4,5-diphenylimidazolidine is sourced from PubChem (CID 134849914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).