1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole

C54H47BN4O2 — CID 142438918

IUPAC1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole
SMILESCC1(C)OB(c2cc(-c3ccccc3-c3ccc(-c4nccn4C4=CCCC=C4)cc3)cc(-c3ccccc3-c3ccc(-c4nccn4-c4ccccc4)cc3)c2)OC1(C)C
InChIInChI=1S/C54H47BN4O2/c1-53(2)54(3,4)61-55(60-53)44-36-42(49-21-13-11-19-47(49)38-23-27-40(28-24-38)51-56-31-33-58(51)45-15-7-5-8-16-45)35-43(37-44)50-22-14-12-20-48(50)39-25-29-41(30-26-39)52-57-32-34-59(52)46-17-9-6-10-18-46/h5,7-9,11-37H,6,10H2,1-4H3
InChIKeyZFHPYPAUYWBLOH-UHFFFAOYSA-N
MW794.81 g/mol
LogP12.56
Rot. Bonds9

About 1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole

1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole (PubChem CID 142438918) has the molecular formula C54H47BN4O2 and a molecular weight of 794.81 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole
PubChem CID142438918
Molecular FormulaC54H47BN4O2
Molecular Weight794.81 g/mol
Exact Mass794.38
IUPAC Name1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole
SMILESCC1(C)OB(c2cc(-c3ccccc3-c3ccc(-c4nccn4C4=CCCC=C4)cc3)cc(-c3ccccc3-c3ccc(-c4nccn4-c4ccccc4)cc3)c2)OC1(C)C
InChIInChI=1S/C54H47BN4O2/c1-53(2)54(3,4)61-55(60-53)44-36-42(49-21-13-11-19-47(49)38-23-27-40(28-24-38)51-56-31-33-58(51)45-15-7-5-8-16-45)35-43(37-44)50-22-14-12-20-48(50)39-25-29-41(30-26-39)52-57-32-34-59(52)46-17-9-6-10-18-46/h5,7-9,11-37H,6,10H2,1-4H3
InChIKeyZFHPYPAUYWBLOH-UHFFFAOYSA-N
XLogP12.56
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.81
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 142521127
2-[4-[2-[3-[2-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-phenylpyridine
CID 142521203
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
1-phenyl-2-[3-(1-phenylimidazol-2-yl)phenyl]imidazole
CID 58965505
4-(3-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 177242684
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
2-[3-dibenzofuran-3-yl-4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine
CID 153458136
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
CID 169036239
1-phenyl-2-(3-phenylphenyl)imidazole
CID 157490154
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole (CID 142438918) is 1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole is CC1(C)OB(c2cc(-c3ccccc3-c3ccc(-c4nccn4C4=CCCC=C4)cc3)cc(-c3ccccc3-c3ccc(-c4nccn4-c4ccccc4)cc3)c2)OC1(C)C.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole?
The InChIKey is ZFHPYPAUYWBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47BN4O2/c1-53(2)54(3,4)61-55(60-53)44-36-42(49-21-13-11-19-47(49)38-23-27-40(28-24-38)51-56-31-33-58(51)45-15-7-5-8-16-45)35-43(37-44)50-22-14-12-20-48(50)39-25-29-41(30-26-39)52-57-32-34-59(52)46-17-9-6-10-18-46/h5,7-9,11-37H,6,10H2,1-4H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole?
1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole has a molecular weight of 794.81 g/mol, XLogP of 12.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-2-[4-[2-[3-[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]imidazole is sourced from PubChem (CID 142438918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).