2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole

C42H30Cl4N4 — CID 68748825

IUPAC2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole
SMILESClC1=CCC(Cl)(C2(C3(C4(Cl)C=CC(Cl)=CC4)N=C(c4ccccc4)C(c4ccccc4)=N3)N=C(c3ccccc3)C(c3ccccc3)=N2)C=C1
InChIInChI=1S/C42H30Cl4N4/c43-33-21-25-39(45,26-22-33)41(47-35(29-13-5-1-6-14-29)36(48-41)30-15-7-2-8-16-30)42(40(46)27-23-34(44)24-28-40)49-37(31-17-9-3-10-18-31)38(50-42)32-19-11-4-12-20-32/h1-25,27H,26,28H2
InChIKeyMPJRLYRHGAOISH-UHFFFAOYSA-N
MW732.54 g/mol
LogP10.48
Rot. Bonds7

About 2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole

2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole (PubChem CID 68748825) has the molecular formula C42H30Cl4N4 and a molecular weight of 732.54 g/mol. Its IUPAC name is 2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole.

Molecular Properties

Compound Name2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole
PubChem CID68748825
Molecular FormulaC42H30Cl4N4
Molecular Weight732.54 g/mol
Exact Mass730.12
IUPAC Name2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole
SMILESClC1=CCC(Cl)(C2(C3(C4(Cl)C=CC(Cl)=CC4)N=C(c4ccccc4)C(c4ccccc4)=N3)N=C(c3ccccc3)C(c3ccccc3)=N2)C=C1
InChIInChI=1S/C42H30Cl4N4/c43-33-21-25-39(45,26-22-33)41(47-35(29-13-5-1-6-14-29)36(48-41)30-15-7-2-8-16-30)42(40(46)27-23-34(44)24-28-40)49-37(31-17-9-3-10-18-31)38(50-42)32-19-11-4-12-20-32/h1-25,27H,26,28H2
InChIKeyMPJRLYRHGAOISH-UHFFFAOYSA-N
XLogP10.48
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.54
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole?
The IUPAC name of 2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole (CID 68748825) is 2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole.
What is the SMILES notation for 2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole?
The canonical SMILES for 2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole is ClC1=CCC(Cl)(C2(C3(C4(Cl)C=CC(Cl)=CC4)N=C(c4ccccc4)C(c4ccccc4)=N3)N=C(c3ccccc3)C(c3ccccc3)=N2)C=C1.
What is the InChIKey of 2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole?
The InChIKey is MPJRLYRHGAOISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30Cl4N4/c43-33-21-25-39(45,26-22-33)41(47-35(29-13-5-1-6-14-29)36(48-41)30-15-7-2-8-16-30)42(40(46)27-23-34(44)24-28-40)49-37(31-17-9-3-10-18-31)38(50-42)32-19-11-4-12-20-32/h1-25,27H,26,28H2.
What are the key properties of 2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole?
2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole has a molecular weight of 732.54 g/mol, XLogP of 10.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[2-(1,4-dichlorocyclohexa-2,4-dien-1-yl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole is sourced from PubChem (CID 68748825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).