N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine

C28H21N5O — CID 122186333

IUPACN-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine
SMILESCOc1cccc(-n2cnc3cc(Nc4nnc(-c5ccccc5)c5ccccc45)ccc32)c1
InChIInChI=1S/C28H21N5O/c1-34-22-11-7-10-21(17-22)33-18-29-25-16-20(14-15-26(25)33)30-28-24-13-6-5-12-23(24)27(31-32-28)19-8-3-2-4-9-19/h2-18H,1H3,(H,30,32)
InChIKeyKUQUFUOOLABHKZ-UHFFFAOYSA-N
MW443.51 g/mol
LogP6.39
Rot. Bonds5

About N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine

N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine (PubChem CID 122186333) has the molecular formula C28H21N5O and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine
PubChem CID122186333
Molecular FormulaC28H21N5O
Molecular Weight443.51 g/mol
Exact Mass443.17
IUPAC NameN-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine
SMILESCOc1cccc(-n2cnc3cc(Nc4nnc(-c5ccccc5)c5ccccc45)ccc32)c1
InChIInChI=1S/C28H21N5O/c1-34-22-11-7-10-21(17-22)33-18-29-25-16-20(14-15-26(25)33)30-28-24-13-6-5-12-23(24)27(31-32-28)19-8-3-2-4-9-19/h2-18H,1H3,(H,30,32)
InChIKeyKUQUFUOOLABHKZ-UHFFFAOYSA-N
XLogP6.39
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine (CID 122186333) is N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine is COc1cccc(-n2cnc3cc(Nc4nnc(-c5ccccc5)c5ccccc45)ccc32)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine?
The InChIKey is KUQUFUOOLABHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O/c1-34-22-11-7-10-21(17-22)33-18-29-25-16-20(14-15-26(25)33)30-28-24-13-6-5-12-23(24)27(31-32-28)19-8-3-2-4-9-19/h2-18H,1H3,(H,30,32).
What are the key properties of N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine?
N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine has a molecular weight of 443.51 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)benzimidazol-5-yl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 122186333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).