bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane

C90H88N8O6 — CID 139176132

IUPACbis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(O)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1.Cc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(O)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIInChI=1S/2C37H28N4O.4C4H8O/c2*1-24-22-29(36-38-31(25-14-6-2-7-15-25)32(39-36)26-16-8-3-9-17-26)35(42)30(23-24)37-40-33(27-18-10-4-11-19-27)34(41-37)28-20-12-5-13-21-28;4*1-2-4-5-3-1/h2*2-23,42H,1H3,(H,38,39)(H,40,41);4*1-4H2
InChIKeyIVUGQLHNMDMMHW-UHFFFAOYSA-N
MW1377.74 g/mol
LogP21.48
Rot. Bonds12

About bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane

bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane (PubChem CID 139176132) has the molecular formula C90H88N8O6 and a molecular weight of 1377.74 g/mol. Its IUPAC name is bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane.

Molecular Properties

Compound Namebis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane
PubChem CID139176132
Molecular FormulaC90H88N8O6
Molecular Weight1377.74 g/mol
Exact Mass1376.68
IUPAC Namebis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(O)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1.Cc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(O)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIInChI=1S/2C37H28N4O.4C4H8O/c2*1-24-22-29(36-38-31(25-14-6-2-7-15-25)32(39-36)26-16-8-3-9-17-26)35(42)30(23-24)37-40-33(27-18-10-4-11-19-27)34(41-37)28-20-12-5-13-21-28;4*1-2-4-5-3-1/h2*2-23,42H,1H3,(H,38,39)(H,40,41);4*1-4H2
InChIKeyIVUGQLHNMDMMHW-UHFFFAOYSA-N
XLogP21.48
TPSA192.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.74
LogP ≤ 521.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
2,6-Bis[bis(2-benzimidazolyl-methyl)aminomethyl]-4-methylphenol
CID 15794189
2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol
CID 136863835
2,6-Ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol
CID 137286280
4-[2,4-bis(4,5-diphenyl-1H-imidazol-2-yl)-5-(4-hydroxyphenyl)phenyl]phenol
CID 137287737
2,6-ditert-butyl-4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)thiophen-3-yl]phenol
CID 137287738
4-[2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-(4-hydroxyphenyl)phenyl]phenol
CID 137287747
Bis(2-(4,5-diphenyl-1h-imidazol-2-yl)phenoxy)cobalt
CID 137797695
2-(4,5-diethyl-1H-imidazol-2-yl)phenol
CID 139127100
2-(4,5-diphenyl-1H-imidazol-2-yl)-4,6-dimethylphenol;ethanol
CID 139127101
2,6-bis[2-amino-1,3-bis(1H-benzimidazol-2-yl)propan-2-yl]-4-methylphenol
CID 53645798

Frequently Asked Questions

What is the IUPAC name of bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane?
The IUPAC name of bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane (CID 139176132) is bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane.
What is the SMILES notation for bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane?
The canonical SMILES for bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(O)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1.Cc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(O)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1.
What is the InChIKey of bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane?
The InChIKey is IVUGQLHNMDMMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H28N4O.4C4H8O/c2*1-24-22-29(36-38-31(25-14-6-2-7-15-25)32(39-36)26-16-8-3-9-17-26)35(42)30(23-24)37-40-33(27-18-10-4-11-19-27)34(41-37)28-20-12-5-13-21-28;4*1-2-4-5-3-1/h2*2-23,42H,1H3,(H,38,39)(H,40,41);4*1-4H2.
What are the key properties of bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane?
bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane has a molecular weight of 1377.74 g/mol, XLogP of 21.48, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-bis(4,5-diphenyl-1H-imidazol-2-yl)-4-methylphenol);oxolane is sourced from PubChem (CID 139176132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).