2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol

C30H28N4O2Si — CID 176796271

IUPAC2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol
SMILESC[Si](C)(C)c1ccc(O)c(-[n+]2[c-]n(C[n+]3[c-]n(-c4ccccc4O)c4ccccc43)c3ccccc32)c1
InChIInChI=1S/C30H28N4O2Si/c1-37(2,3)22-16-17-30(36)28(18-22)34-21-32(24-11-5-7-13-26(24)34)19-31-20-33(25-12-6-4-10-23(25)31)27-14-8-9-15-29(27)35/h4-18,35-36H,19H2,1-3H3
InChIKeyHJBIOCKXBKTOBT-UHFFFAOYSA-N
MW504.67 g/mol
LogP4.21
Rot. Bonds5

About 2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol

2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol (PubChem CID 176796271) has the molecular formula C30H28N4O2Si and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol.

Molecular Properties

Compound Name2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol
PubChem CID176796271
Molecular FormulaC30H28N4O2Si
Molecular Weight504.67 g/mol
Exact Mass504.20
IUPAC Name2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol
SMILESC[Si](C)(C)c1ccc(O)c(-[n+]2[c-]n(C[n+]3[c-]n(-c4ccccc4O)c4ccccc43)c3ccccc32)c1
InChIInChI=1S/C30H28N4O2Si/c1-37(2,3)22-16-17-30(36)28(18-22)34-21-32(24-11-5-7-13-26(24)34)19-31-20-33(25-12-6-4-10-23(25)31)27-14-8-9-15-29(27)35/h4-18,35-36H,19H2,1-3H3
InChIKeyHJBIOCKXBKTOBT-UHFFFAOYSA-N
XLogP4.21
TPSA58.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol?
The IUPAC name of 2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol (CID 176796271) is 2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol.
What is the SMILES notation for 2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol?
The canonical SMILES for 2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol is C[Si](C)(C)c1ccc(O)c(-[n+]2[c-]n(C[n+]3[c-]n(-c4ccccc4O)c4ccccc43)c3ccccc32)c1.
What is the InChIKey of 2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol?
The InChIKey is HJBIOCKXBKTOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2Si/c1-37(2,3)22-16-17-30(36)28(18-22)34-21-32(24-11-5-7-13-26(24)34)19-31-20-33(25-12-6-4-10-23(25)31)27-14-8-9-15-29(27)35/h4-18,35-36H,19H2,1-3H3.
What are the key properties of 2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol?
2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol has a molecular weight of 504.67 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol is sourced from PubChem (CID 176796271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).