1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole

C18H18N6 — CID 5233123

IUPAC1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole
SMILESc1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1
InChIInChI=1S/C18H18N6/c1-4-22(13-19-1)10-16-7-17(11-23-5-2-20-14-23)9-18(8-16)12-24-6-3-21-15-24/h1-9,13-15H,10-12H2
InChIKeyFWCAOVHHIHUHLD-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.42
Rot. Bonds6

About 1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole

1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole (PubChem CID 5233123) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole
PubChem CID5233123
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole
SMILESc1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1
InChIInChI=1S/C18H18N6/c1-4-22(13-19-1)10-16-7-17(11-23-5-2-20-14-23)9-18(8-16)12-24-6-3-21-15-24/h1-9,13-15H,10-12H2
InChIKeyFWCAOVHHIHUHLD-UHFFFAOYSA-N
XLogP2.42
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole?
The IUPAC name of 1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole (CID 5233123) is 1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole.
What is the SMILES notation for 1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole?
The canonical SMILES for 1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole is c1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1.
What is the InChIKey of 1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole?
The InChIKey is FWCAOVHHIHUHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c1-4-22(13-19-1)10-16-7-17(11-23-5-2-20-14-23)9-18(8-16)12-24-6-3-21-15-24/h1-9,13-15H,10-12H2.
What are the key properties of 1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole?
1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole has a molecular weight of 318.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(imidazol-1-ylmethyl)phenyl]methyl]imidazole is sourced from PubChem (CID 5233123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).