4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol

C69H70BF2N7O — CID 177452688

IUPAC4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol
SMILESCCN(CC)c1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(N(CC)CC)cc5)n4[B-]3(F)F)C(c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)[nH]4)cc3)=C2)cc1
InChIInChI=1S/C69H70BF2N7O/c1-11-76(12-2)52-37-33-47(34-38-52)60-43-56(45-23-17-15-18-24-45)66-75-67-57(44-61(79(67)70(71,72)78(60)66)48-35-39-53(40-36-48)77(13-3)14-4)46-29-31-50(32-30-46)65-73-62(49-25-19-16-20-26-49)63(74-65)55-28-22-21-27-54(55)51-41-58(68(5,6)7)64(80)59(42-51)69(8,9)10/h15-44,80H,11-14H2,1-10H3,(H,73,74)
InChIKeyAMBGQPNAQCLVDM-UHFFFAOYSA-N
MW1062.17 g/mol
LogP17.07
Rot. Bonds14

About 4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol

4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol (PubChem CID 177452688) has the molecular formula C69H70BF2N7O and a molecular weight of 1062.17 g/mol. Its IUPAC name is 4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol
PubChem CID177452688
Molecular FormulaC69H70BF2N7O
Molecular Weight1062.17 g/mol
Exact Mass1061.57
IUPAC Name4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol
SMILESCCN(CC)c1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(N(CC)CC)cc5)n4[B-]3(F)F)C(c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)[nH]4)cc3)=C2)cc1
InChIInChI=1S/C69H70BF2N7O/c1-11-76(12-2)52-37-33-47(34-38-52)60-43-56(45-23-17-15-18-24-45)66-75-67-57(44-61(79(67)70(71,72)78(60)66)48-35-39-53(40-36-48)77(13-3)14-4)46-29-31-50(32-30-46)65-73-62(49-25-19-16-20-26-49)63(74-65)55-28-22-21-27-54(55)51-41-58(68(5,6)7)64(80)59(42-51)69(8,9)10/h15-44,80H,11-14H2,1-10H3,(H,73,74)
InChIKeyAMBGQPNAQCLVDM-UHFFFAOYSA-N
XLogP17.07
TPSA75.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.17
LogP ≤ 517.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol with MolForge

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Related Compounds

2-[[1H-benzimidazol-2-ylmethyl(benzyl)amino]methyl]-6-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol;hydrochloride
CID 386989
2-(((1H-Benzimidazol-2-ylmethyl)(benzyl)amino)methyl)-6-((bis(1H-benzimidazol-2-ylmethyl)amino)methyl)-4-methylphenol hydrochloride
CID 386990
2-[(R)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol
CID 164883980
2,6-Bis[bis(2-benzimidazolyl-methyl)aminomethyl]-4-methylphenol
CID 15794189
2-[(S)-1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol
CID 164884015
2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol
CID 164884019
2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol
CID 167266087
2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol
CID 136863835
4-[2,4-bis(4,5-diphenyl-1H-imidazol-2-yl)-5-(4-hydroxyphenyl)phenyl]phenol
CID 137287737
4-[2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-(4-hydroxyphenyl)phenyl]phenol
CID 137287747
bis(2-(1H-benzimidazol-2-yl)-4,6-ditert-butylphenol);hydrate
CID 139152324
4-[2-[14-(4,5-diphenyl-1H-imidazol-2-yl)-6-tricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaenyl]-4-(4-hydroxyphenyl)-1H-imidazol-5-yl]phenol
CID 58554885

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol (CID 177452688) is 4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol is CCN(CC)c1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)cc(-c5ccc(N(CC)CC)cc5)n4[B-]3(F)F)C(c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)[nH]4)cc3)=C2)cc1.
What is the InChIKey of 4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol?
The InChIKey is AMBGQPNAQCLVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H70BF2N7O/c1-11-76(12-2)52-37-33-47(34-38-52)60-43-56(45-23-17-15-18-24-45)66-75-67-57(44-61(79(67)70(71,72)78(60)66)48-35-39-53(40-36-48)77(13-3)14-4)46-29-31-50(32-30-46)65-73-62(49-25-19-16-20-26-49)63(74-65)55-28-22-21-27-54(55)51-41-58(68(5,6)7)64(80)59(42-51)69(8,9)10/h15-44,80H,11-14H2,1-10H3,(H,73,74).
What are the key properties of 4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol?
4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol has a molecular weight of 1062.17 g/mol, XLogP of 17.07, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[4,12-bis[4-(diethylamino)phenyl]-2,2-difluoro-10-phenyl-1,8-diaza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]phenyl]-4-phenyl-1H-imidazol-5-yl]phenyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 177452688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).