2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole

C49H44N4 — CID 71654560

IUPAC2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole
SMILESc1ccc(-c2nc(-c3ccccc3)n(CCCCCCCn3c(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C49H44N4/c1(2-22-36-52-46(40-28-14-6-15-29-40)44(38-24-10-4-11-25-38)50-48(52)42-32-18-8-19-33-42)3-23-37-53-47(41-30-16-7-17-31-41)45(39-26-12-5-13-27-39)51-49(53)43-34-20-9-21-35-43/h4-21,24-35H,1-3,22-23,36-37H2
InChIKeyCZWNDBIIOHAGMT-UHFFFAOYSA-N
MW688.92 g/mol
LogP12.73
Rot. Bonds14

About 2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole

2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole (PubChem CID 71654560) has the molecular formula C49H44N4 and a molecular weight of 688.92 g/mol. Its IUPAC name is 2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole.

Molecular Properties

Compound Name2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole
PubChem CID71654560
Molecular FormulaC49H44N4
Molecular Weight688.92 g/mol
Exact Mass688.36
IUPAC Name2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole
SMILESc1ccc(-c2nc(-c3ccccc3)n(CCCCCCCn3c(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C49H44N4/c1(2-22-36-52-46(40-28-14-6-15-29-40)44(38-24-10-4-11-25-38)50-48(52)42-32-18-8-19-33-42)3-23-37-53-47(41-30-16-7-17-31-41)45(39-26-12-5-13-27-39)51-49(53)43-34-20-9-21-35-43/h4-21,24-35H,1-3,22-23,36-37H2
InChIKeyCZWNDBIIOHAGMT-UHFFFAOYSA-N
XLogP12.73
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole?
The IUPAC name of 2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole (CID 71654560) is 2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole.
What is the SMILES notation for 2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole?
The canonical SMILES for 2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole is c1ccc(-c2nc(-c3ccccc3)n(CCCCCCCn3c(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole?
The InChIKey is CZWNDBIIOHAGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N4/c1(2-22-36-52-46(40-28-14-6-15-29-40)44(38-24-10-4-11-25-38)50-48(52)42-32-18-8-19-33-42)3-23-37-53-47(41-30-16-7-17-31-41)45(39-26-12-5-13-27-39)51-49(53)43-34-20-9-21-35-43/h4-21,24-35H,1-3,22-23,36-37H2.
What are the key properties of 2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole?
2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole has a molecular weight of 688.92 g/mol, XLogP of 12.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-triphenyl-1-[7-(2,4,5-triphenylimidazol-1-yl)heptyl]imidazole is sourced from PubChem (CID 71654560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).