bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate

C142H120N16O12 — CID 159244613

IUPACbis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate
SMILESCc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.Cc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.NOOc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.O.Oc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.Oc1cccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc12.c1ccc(Oc2ccc(Cc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/2C21H18N2O.C20H17N3O3.C20H17N3O.2C20H16N2O2.C20H16N2O.H2O/c2*1-15-7-12-19-20(13-15)23-21(22-19)14-16-8-10-18(11-9-16)24-17-5-3-2-4-6-17;21-26-25-17-10-11-18-19(13-17)23-20(22-18)12-14-6-8-16(9-7-14)24-15-4-2-1-3-5-15;21-15-8-11-18-19(13-15)23-20(22-18)12-14-6-9-17(10-7-14)24-16-4-2-1-3-5-16;23-18-8-4-7-17-20(18)22-19(21-17)13-14-9-11-16(12-10-14)24-15-5-2-1-3-6-15;23-15-8-11-18-19(13-15)22-20(21-18)12-14-6-9-17(10-7-14)24-16-4-2-1-3-5-16;1-2-6-16(7-3-1)23-17-12-10-15(11-13-17)14-20-21-18-8-4-5-9-19(18)22-20;/h2*2-13H,14H2,1H3,(H,22,23);1-11,13H,12,21H2,(H,22,23);1-11,13H,12,21H2,(H,22,23);1-12,23H,13H2,(H,21,22);1-11,13,23H,12H2,(H,21,22);1-13H,14H2,(H,21,22);1H2
InChIKeyUXRYCQKAZNRQTN-UHFFFAOYSA-N
MW2242.62 g/mol
LogP32.59
Rot. Bonds30

About bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate

bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate (PubChem CID 159244613) has the molecular formula C142H120N16O12 and a molecular weight of 2242.62 g/mol. Its IUPAC name is bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate.

Molecular Properties

Compound Namebis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate
PubChem CID159244613
Molecular FormulaC142H120N16O12
Molecular Weight2242.62 g/mol
Exact Mass2240.93
IUPAC Namebis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate
SMILESCc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.Cc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.NOOc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.O.Oc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.Oc1cccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc12.c1ccc(Oc2ccc(Cc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/2C21H18N2O.C20H17N3O3.C20H17N3O.2C20H16N2O2.C20H16N2O.H2O/c2*1-15-7-12-19-20(13-15)23-21(22-19)14-16-8-10-18(11-9-16)24-17-5-3-2-4-6-17;21-26-25-17-10-11-18-19(13-17)23-20(22-18)12-14-6-8-16(9-7-14)24-15-4-2-1-3-5-15;21-15-8-11-18-19(13-15)23-20(22-18)12-14-6-9-17(10-7-14)24-16-4-2-1-3-5-16;23-18-8-4-7-17-20(18)22-19(21-17)13-14-9-11-16(12-10-14)24-15-5-2-1-3-6-15;23-15-8-11-18-19(13-15)22-20(21-18)12-14-6-9-17(10-7-14)24-16-4-2-1-3-5-16;1-2-6-16(7-3-1)23-17-12-10-15(11-13-17)14-20-21-18-8-4-5-9-19(18)22-20;/h2*2-13H,14H2,1H3,(H,22,23);1-11,13H,12,21H2,(H,22,23);1-11,13H,12,21H2,(H,22,23);1-12,23H,13H2,(H,21,22);1-11,13,23H,12H2,(H,21,22);1-13H,14H2,(H,21,22);1H2
InChIKeyUXRYCQKAZNRQTN-UHFFFAOYSA-N
XLogP32.59
TPSA407.83 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002242.62
LogP ≤ 532.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate with MolForge

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Related Compounds

6-fluoro-2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole-5-carbonitrile;2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carbonitrile;5-(6-methyl-1H-benzimidazol-2-yl)-3-phenyl-1H-pyrazol-4-ol;3-phenyl-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ol;3-phenyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ol
CID 160747367
2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-6-methyl-1H-benzimidazole
CID 59762586
6-[[4,6-bis[(6-hydroxy-2-methanidyl-3H-benzimidazol-5-yl)amino]-1,3,5-triazin-2-yl]methyl]-2-methanidyl-1H-benzimidazol-5-ol;tris(rutherfordium)
CID 136013066
2-[2-(1H-benzimidazol-2-yl)-5-[4-(1H-benzimidazol-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]phenyl]-5-methyl-1H-benzimidazole
CID 136200542
3-[[2-[2-[4-[4,7-bis[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-7-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3H-benzimidazol-4-yl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 147090903
2-[4-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-ol;[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]methanol
CID 157901627
formaldehyde;4-[6-[[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]phenol;methane;2-(4-methoxyphenyl)-6-[[2-[4-(phenoxy)phenyl]-3H-benzimidazol-5-yl]methyl]-1H-benzimidazole;methylbenzene;sulfur dioxide;bis(yttrium);hydrate
CID 158547048
bis(1-cyclohexyl-5-(4-methylphenyl)benzimidazole);1-(3-methoxyphenyl)-N-(4-methoxyphenyl)benzimidazol-5-amine;1-(3-methoxyphenyl)-N-phenylbenzimidazol-5-amine;4-[[[1-(4-methylphenyl)benzimidazol-5-yl]amino]methyl]phenol
CID 160024394
2-(4-hydroxy-2-methyl-5-phenylpyrazol-3-yl)-3H-benzimidazol-5-ol;methane;6-methoxy-2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-1H-benzimidazole
CID 160694957
1-benzyl-6-(3-benzyl-2-methylbenzimidazol-5-yl)oxy-2-(3-methylphenyl)benzimidazole;2-[6-[3-(2-hydroxyethyl)-2-(3-methylphenyl)benzimidazol-5-yl]oxy-2-methylbenzimidazol-1-yl]ethanol;2-methyl-6-[[2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
CID 164986941
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole)
CID 167595629
N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
CID 172611489

Frequently Asked Questions

What is the IUPAC name of bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate?
The IUPAC name of bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate (CID 159244613) is bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate.
What is the SMILES notation for bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate?
The canonical SMILES for bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate is Cc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.Cc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.NOOc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.O.Oc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.Oc1cccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc12.c1ccc(Oc2ccc(Cc3nc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate?
The InChIKey is UXRYCQKAZNRQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18N2O.C20H17N3O3.C20H17N3O.2C20H16N2O2.C20H16N2O.H2O/c2*1-15-7-12-19-20(13-15)23-21(22-19)14-16-8-10-18(11-9-16)24-17-5-3-2-4-6-17;21-26-25-17-10-11-18-19(13-17)23-20(22-18)12-14-6-8-16(9-7-14)24-15-4-2-1-3-5-15;21-15-8-11-18-19(13-15)23-20(22-18)12-14-6-9-17(10-7-14)24-16-4-2-1-3-5-16;23-18-8-4-7-17-20(18)22-19(21-17)13-14-9-11-16(12-10-14)24-15-5-2-1-3-6-15;23-15-8-11-18-19(13-15)22-20(21-18)12-14-6-9-17(10-7-14)24-16-4-2-1-3-5-16;1-2-6-16(7-3-1)23-17-12-10-15(11-13-17)14-20-21-18-8-4-5-9-19(18)22-20;/h2*2-13H,14H2,1H3,(H,22,23);1-11,13H,12,21H2,(H,22,23);1-11,13H,12,21H2,(H,22,23);1-12,23H,13H2,(H,21,22);1-11,13,23H,12H2,(H,21,22);1-13H,14H2,(H,21,22);1H2.
What are the key properties of bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate?
bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate has a molecular weight of 2242.62 g/mol, XLogP of 32.59, 30 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methyl-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole);2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole;2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-4-ol;2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol;O-[[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]oxy]hydroxylamine;hydrate is sourced from PubChem (CID 159244613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).