1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole

C26H27Cl2N5 — CID 159097739

IUPAC1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole
SMILESC1=CN=CC1.ClCc1ccccc1CCl.c1ccc(Cn2ccnc2)c(Cn2ccnc2)c1
InChIInChI=1S/C14H14N4.C8H8Cl2.C4H5N/c1-2-4-14(10-18-8-6-16-12-18)13(3-1)9-17-7-5-15-11-17;9-5-7-3-1-2-4-8(7)6-10;1-2-4-5-3-1/h1-8,11-12H,9-10H2;1-4H,5-6H2;1,3-4H,2H2
InChIKeyKCWONSOFZJMLAM-UHFFFAOYSA-N
MW480.44 g/mol
LogP6.32
Rot. Bonds6

About 1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole

1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole (PubChem CID 159097739) has the molecular formula C26H27Cl2N5 and a molecular weight of 480.44 g/mol. Its IUPAC name is 1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole.

Molecular Properties

Compound Name1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole
PubChem CID159097739
Molecular FormulaC26H27Cl2N5
Molecular Weight480.44 g/mol
Exact Mass479.16
IUPAC Name1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole
SMILESC1=CN=CC1.ClCc1ccccc1CCl.c1ccc(Cn2ccnc2)c(Cn2ccnc2)c1
InChIInChI=1S/C14H14N4.C8H8Cl2.C4H5N/c1-2-4-14(10-18-8-6-16-12-18)13(3-1)9-17-7-5-15-11-17;9-5-7-3-1-2-4-8(7)6-10;1-2-4-5-3-1/h1-8,11-12H,9-10H2;1-4H,5-6H2;1,3-4H,2H2
InChIKeyKCWONSOFZJMLAM-UHFFFAOYSA-N
XLogP6.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-4-methylbenzene;[4-(hydroxymethyl)phenyl]boronic acid;methanol;methoxymethane;(4-methylphenyl)methanol;bis(1-[(4-methylphenyl)methyl]imidazole);3H-pyrrole
CID 161345409
1-[[2-[(3-methyl-2H-imidazol-1-yl)methyl]phenyl]methyl]imidazole
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CID 120969350
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CID 113314786
1-[(2-tridecylphenyl)methyl]imidazole
CID 174856287
3-(imidazol-1-ylmethyl)benzene-1,2-diol
CID 11159799
[2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone
CID 16747937
methyl 2-[2-(imidazol-1-ylmethyl)phenyl]acetate
CID 70825151
2-(chloromethyl)-6-(imidazol-1-ylmethyl)pyridine
CID 86089749
1-[(1-methylnaphthalen-2-yl)methyl]imidazole
CID 172812085
1-benzylimidazole;chloro hypochlorite;selane
CID 175250503
1-[(2-phenylmethoxyphenyl)methyl]imidazole
CID 12903383

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole?
The IUPAC name of 1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole (CID 159097739) is 1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole.
What is the SMILES notation for 1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole?
The canonical SMILES for 1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole is C1=CN=CC1.ClCc1ccccc1CCl.c1ccc(Cn2ccnc2)c(Cn2ccnc2)c1.
What is the InChIKey of 1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole?
The InChIKey is KCWONSOFZJMLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4.C8H8Cl2.C4H5N/c1-2-4-14(10-18-8-6-16-12-18)13(3-1)9-17-7-5-15-11-17;9-5-7-3-1-2-4-8(7)6-10;1-2-4-5-3-1/h1-8,11-12H,9-10H2;1-4H,5-6H2;1,3-4H,2H2.
What are the key properties of 1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole?
1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole has a molecular weight of 480.44 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(chloromethyl)benzene;1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;3H-pyrrole is sourced from PubChem (CID 159097739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).