[5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid

C24H20N3O4P — CID 44626848

IUPAC[5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESNc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N3O4P/c25-19-7-4-8-20-23(19)26-24(21-13-14-22(31-21)32(28,29)30)27(20)15-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-14H,15,25H2,(H2,28,29,30)
InChIKeyLLQDYJGVVIZDCK-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.40
Rot. Bonds5

About [5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid

[5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid (PubChem CID 44626848) has the molecular formula C24H20N3O4P and a molecular weight of 445.42 g/mol. Its IUPAC name is [5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid
PubChem CID44626848
Molecular FormulaC24H20N3O4P
Molecular Weight445.42 g/mol
Exact Mass445.12
IUPAC Name[5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESNc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N3O4P/c25-19-7-4-8-20-23(19)26-24(21-13-14-22(31-21)32(28,29)30)27(20)15-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-14H,15,25H2,(H2,28,29,30)
InChIKeyLLQDYJGVVIZDCK-UHFFFAOYSA-N
XLogP4.40
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid (CID 44626848) is [5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid is Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The InChIKey is LLQDYJGVVIZDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N3O4P/c25-19-7-4-8-20-23(19)26-24(21-13-14-22(31-21)32(28,29)30)27(20)15-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-14H,15,25H2,(H2,28,29,30).
What are the key properties of [5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid?
[5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid has a molecular weight of 445.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 44626848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).