(4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole

C50H41N5O2 — CID 71653783

IUPAC(4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole
SMILESCc1ccc(N2C(c3cc(C4=N[C@@H](c5ccccc5)[C@H](c5ccccc5)N4c4ccc(C)cc4)cc([N+](=O)[O-])c3)=N[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C50H41N5O2/c1-34-23-27-42(28-24-34)53-47(38-19-11-5-12-20-38)45(36-15-7-3-8-16-36)51-49(53)40-31-41(33-44(32-40)55(56)57)50-52-46(37-17-9-4-10-18-37)48(39-21-13-6-14-22-39)54(50)43-29-25-35(2)26-30-43/h3-33,45-48H,1-2H3/t45-,46-,47-,48-/m0/s1
InChIKeyDXBRBPUEQSZIIS-KVXOYYPDSA-N
MW743.91 g/mol
LogP11.71
Rot. Bonds9

About (4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole

(4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole (PubChem CID 71653783) has the molecular formula C50H41N5O2 and a molecular weight of 743.91 g/mol. Its IUPAC name is (4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole.

Molecular Properties

Compound Name(4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole
PubChem CID71653783
Molecular FormulaC50H41N5O2
Molecular Weight743.91 g/mol
Exact Mass743.33
IUPAC Name(4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole
SMILESCc1ccc(N2C(c3cc(C4=N[C@@H](c5ccccc5)[C@H](c5ccccc5)N4c4ccc(C)cc4)cc([N+](=O)[O-])c3)=N[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C50H41N5O2/c1-34-23-27-42(28-24-34)53-47(38-19-11-5-12-20-38)45(36-15-7-3-8-16-36)51-49(53)40-31-41(33-44(32-40)55(56)57)50-52-46(37-17-9-4-10-18-37)48(39-21-13-6-14-22-39)54(50)43-29-25-35(2)26-30-43/h3-33,45-48H,1-2H3/t45-,46-,47-,48-/m0/s1
InChIKeyDXBRBPUEQSZIIS-KVXOYYPDSA-N
XLogP11.71
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.91
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole with MolForge

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Related Compounds

(4S,5S)-1,2,4,5-tetraphenyl-4,5-dihydroimidazole
CID 139040757
4-[1-(4-nitrophenyl)-2,5-diphenyl-4,5-dihydroimidazol-4-yl]morpholine
CID 13117641
1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
CID 12509594
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
(4R,5R)-2-(2-fluorophenyl)-1,4,5-triphenyl-4,5-dihydroimidazole
CID 135049713
(1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one
CID 95363827
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
(3S,4S)-3-methyl-1-(4-methylphenyl)-4-phenylazetidin-2-one
CID 154718550
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 6961548
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41004253
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole?
The IUPAC name of (4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole (CID 71653783) is (4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole.
What is the SMILES notation for (4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole?
The canonical SMILES for (4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole is Cc1ccc(N2C(c3cc(C4=N[C@@H](c5ccccc5)[C@H](c5ccccc5)N4c4ccc(C)cc4)cc([N+](=O)[O-])c3)=N[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole?
The InChIKey is DXBRBPUEQSZIIS-KVXOYYPDSA-N. The full InChI is InChI=1S/C50H41N5O2/c1-34-23-27-42(28-24-34)53-47(38-19-11-5-12-20-38)45(36-15-7-3-8-16-36)51-49(53)40-31-41(33-44(32-40)55(56)57)50-52-46(37-17-9-4-10-18-37)48(39-21-13-6-14-22-39)54(50)43-29-25-35(2)26-30-43/h3-33,45-48H,1-2H3/t45-,46-,47-,48-/m0/s1.
What are the key properties of (4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole?
(4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole has a molecular weight of 743.91 g/mol, XLogP of 11.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-(4-methylphenyl)-2-[3-[(4S,5S)-1-(4-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4,5-diphenyl-4,5-dihydroimidazole is sourced from PubChem (CID 71653783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).