2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole

C57H88N2 — CID 122209347

IUPAC2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole
SMILESCCCCCCCCCCCCc1ccc(-c2nc(-c3cccc(CCCCCCCCCCCC)c3)[nH]c2-c2ccc(CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C57H88N2/c1-4-7-10-13-16-19-22-25-28-31-35-49-40-44-52(45-41-49)55-56(53-46-42-50(43-47-53)36-32-29-26-23-20-17-14-11-8-5-2)59-57(58-55)54-39-34-38-51(48-54)37-33-30-27-24-21-18-15-12-9-6-3/h34,38-48H,4-33,35-37H2,1-3H3,(H,58,59)
InChIKeyFGNZLFFNZNGORU-UHFFFAOYSA-N
MW801.35 g/mol
LogP18.80
Rot. Bonds36

About 2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole

2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole (PubChem CID 122209347) has the molecular formula C57H88N2 and a molecular weight of 801.35 g/mol. Its IUPAC name is 2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole.

Molecular Properties

Compound Name2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole
PubChem CID122209347
Molecular FormulaC57H88N2
Molecular Weight801.35 g/mol
Exact Mass800.69
IUPAC Name2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole
SMILESCCCCCCCCCCCCc1ccc(-c2nc(-c3cccc(CCCCCCCCCCCC)c3)[nH]c2-c2ccc(CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C57H88N2/c1-4-7-10-13-16-19-22-25-28-31-35-49-40-44-52(45-41-49)55-56(53-46-42-50(43-47-53)36-32-29-26-23-20-17-14-11-8-5-2)59-57(58-55)54-39-34-38-51(48-54)37-33-30-27-24-21-18-15-12-9-6-3/h34,38-48H,4-33,35-37H2,1-3H3,(H,58,59)
InChIKeyFGNZLFFNZNGORU-UHFFFAOYSA-N
XLogP18.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.35
LogP ≤ 518.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-hexylphenyl)-4-phenyl-1H-imidazol-2-amine
CID 70689163
5-(4-hexylphenyl)-4-phenyl-1H-imidazol-2-amine;hydrochloride
CID 70689162
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-di(tetradecyl)benzene
CID 91053224
1-bromo-4-octyl-2-(3-octylphenyl)benzene
CID 141358337
2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole
CID 101418184
2-(3-iodophenyl)-4-[4-[2-(3-iodophenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-5-phenyl-1H-imidazole
CID 135398995
1-pentadecyl-4-phenylbenzene
CID 57166115
2-(8-methylnaphthalen-2-yl)-4,5-diphenyl-1H-imidazole
CID 139797871

Frequently Asked Questions

What is the IUPAC name of 2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole?
The IUPAC name of 2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole (CID 122209347) is 2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole.
What is the SMILES notation for 2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole?
The canonical SMILES for 2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole is CCCCCCCCCCCCc1ccc(-c2nc(-c3cccc(CCCCCCCCCCCC)c3)[nH]c2-c2ccc(CCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole?
The InChIKey is FGNZLFFNZNGORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H88N2/c1-4-7-10-13-16-19-22-25-28-31-35-49-40-44-52(45-41-49)55-56(53-46-42-50(43-47-53)36-32-29-26-23-20-17-14-11-8-5-2)59-57(58-55)54-39-34-38-51(48-54)37-33-30-27-24-21-18-15-12-9-6-3/h34,38-48H,4-33,35-37H2,1-3H3,(H,58,59).
What are the key properties of 2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole?
2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole has a molecular weight of 801.35 g/mol, XLogP of 18.80, 36 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dodecylphenyl)-4,5-bis(4-dodecylphenyl)-1H-imidazole is sourced from PubChem (CID 122209347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).