1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole

C56H79BClN5O8 — CID 161345409

IUPAC1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole
SMILESC1=CN=CC1.CO.COC.COC.COC.Cc1ccc(CCl)cc1.Cc1ccc(CO)cc1.Cc1ccc(Cn2ccnc2)cc1.Cc1ccc(Cn2ccnc2)cc1.OCc1ccc(B(O)O)cc1
InChIInChI=1S/2C11H12N2.C8H9Cl.C8H10O.C7H9BO3.C4H5N.3C2H6O.CH4O/c2*1-10-2-4-11(5-3-10)8-13-7-6-12-9-13;2*1-7-2-4-8(6-9)5-3-7;9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-5-3-1;3*1-3-2;1-2/h2*2-7,9H,8H2,1H3;2-5H,6H2,1H3;2-5,9H,6H2,1H3;1-4,9-11H,5H2;1,3-4H,2H2;3*1-2H3;2H,1H3
InChIKeyVNFMCAUUNGZRAA-UHFFFAOYSA-N
MW996.54 g/mol
LogP8.93
Rot. Bonds8

About 1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole

1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole (PubChem CID 161345409) has the molecular formula C56H79BClN5O8 and a molecular weight of 996.54 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole.

Molecular Properties

Compound Name1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole
PubChem CID161345409
Molecular FormulaC56H79BClN5O8
Molecular Weight996.54 g/mol
Exact Mass995.57
IUPAC Name1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole
SMILESC1=CN=CC1.CO.COC.COC.COC.Cc1ccc(CCl)cc1.Cc1ccc(CO)cc1.Cc1ccc(Cn2ccnc2)cc1.Cc1ccc(Cn2ccnc2)cc1.OCc1ccc(B(O)O)cc1
InChIInChI=1S/2C11H12N2.C8H9Cl.C8H10O.C7H9BO3.C4H5N.3C2H6O.CH4O/c2*1-10-2-4-11(5-3-10)8-13-7-6-12-9-13;2*1-7-2-4-8(6-9)5-3-7;9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-5-3-1;3*1-3-2;1-2/h2*2-7,9H,8H2,1H3;2-5H,6H2,1H3;2-5,9H,6H2,1H3;1-4,9-11H,5H2;1,3-4H,2H2;3*1-2H3;2H,1H3
InChIKeyVNFMCAUUNGZRAA-UHFFFAOYSA-N
XLogP8.93
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.54
LogP ≤ 58.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole?
The IUPAC name of 1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole (CID 161345409) is 1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole.
What is the SMILES notation for 1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole?
The canonical SMILES for 1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole is C1=CN=CC1.CO.COC.COC.COC.Cc1ccc(CCl)cc1.Cc1ccc(CO)cc1.Cc1ccc(Cn2ccnc2)cc1.Cc1ccc(Cn2ccnc2)cc1.OCc1ccc(B(O)O)cc1.
What is the InChIKey of 1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole?
The InChIKey is VNFMCAUUNGZRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12N2.C8H9Cl.C8H10O.C7H9BO3.C4H5N.3C2H6O.CH4O/c2*1-10-2-4-11(5-3-10)8-13-7-6-12-9-13;2*1-7-2-4-8(6-9)5-3-7;9-5-6-1-3-7(4-2-6)8(10)11;1-2-4-5-3-1;3*1-3-2;1-2/h2*2-7,9H,8H2,1H3;2-5H,6H2,1H3;2-5,9H,6H2,1H3;1-4,9-11H,5H2;1,3-4H,2H2;3*1-2H3;2H,1H3.
What are the key properties of 1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole?
1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole has a molecular weight of 996.54 g/mol, XLogP of 8.93, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole is sourced from PubChem (CID 161345409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).