5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole

C36H36N6 — CID 142771634

IUPAC5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
SMILESC(C=Cc1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1-c1cccc(-c2ccccc2)c1)=Cc1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C36H36N6/c1-2-9-25(10-3-1)27-12-6-13-28(21-27)31-22-29(34-24-40-36(42-34)33-16-8-20-38-33)18-17-26(31)11-4-5-14-30-23-39-35(41-30)32-15-7-19-37-32/h1-6,9-14,17-18,21-24,32-33,37-38H,7-8,15-16,19-20H2,(H,39,41)(H,40,42)/t32-,33-/m0/s1
InChIKeySAXVFUKTDUXOBM-LQJZCPKCSA-N
MW552.73 g/mol
LogP7.71
Rot. Bonds8

About 5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole

5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole (PubChem CID 142771634) has the molecular formula C36H36N6 and a molecular weight of 552.73 g/mol. Its IUPAC name is 5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole.

Molecular Properties

Compound Name5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
PubChem CID142771634
Molecular FormulaC36H36N6
Molecular Weight552.73 g/mol
Exact Mass552.30
IUPAC Name5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
SMILESC(C=Cc1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1-c1cccc(-c2ccccc2)c1)=Cc1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C36H36N6/c1-2-9-25(10-3-1)27-12-6-13-28(21-27)31-22-29(34-24-40-36(42-34)33-16-8-20-38-33)18-17-26(31)11-4-5-14-30-23-39-35(41-30)32-15-7-19-37-32/h1-6,9-14,17-18,21-24,32-33,37-38H,7-8,15-16,19-20H2,(H,39,41)(H,40,42)/t32-,33-/m0/s1
InChIKeySAXVFUKTDUXOBM-LQJZCPKCSA-N
XLogP7.71
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The IUPAC name of 5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole (CID 142771634) is 5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole.
What is the SMILES notation for 5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The canonical SMILES for 5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole is C(C=Cc1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1-c1cccc(-c2ccccc2)c1)=Cc1cnc([C@@H]2CCCN2)[nH]1.
What is the InChIKey of 5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The InChIKey is SAXVFUKTDUXOBM-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H36N6/c1-2-9-25(10-3-1)27-12-6-13-28(21-27)31-22-29(34-24-40-36(42-34)33-16-8-20-38-33)18-17-26(31)11-4-5-14-30-23-39-35(41-30)32-15-7-19-37-32/h1-6,9-14,17-18,21-24,32-33,37-38H,7-8,15-16,19-20H2,(H,39,41)(H,40,42)/t32-,33-/m0/s1.
What are the key properties of 5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole has a molecular weight of 552.73 g/mol, XLogP of 7.71, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-phenylphenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-dienyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole is sourced from PubChem (CID 142771634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).