N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine

C29H23N5O — CID 6412389

IUPACN-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine
SMILESCOc1ccc(-n2cnc3cc(Nc4nnc(-c5ccc(C)cc5)c5ccccc45)ccc32)cc1
InChIInChI=1S/C29H23N5O/c1-19-7-9-20(10-8-19)28-24-5-3-4-6-25(24)29(33-32-28)31-21-11-16-27-26(17-21)30-18-34(27)22-12-14-23(35-2)15-13-22/h3-18H,1-2H3,(H,31,33)
InChIKeyQYOSMRVEFSNPHD-UHFFFAOYSA-N
MW457.54 g/mol
LogP6.70
Rot. Bonds5

About N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine

N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine (PubChem CID 6412389) has the molecular formula C29H23N5O and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine
PubChem CID6412389
Molecular FormulaC29H23N5O
Molecular Weight457.54 g/mol
Exact Mass457.19
IUPAC NameN-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine
SMILESCOc1ccc(-n2cnc3cc(Nc4nnc(-c5ccc(C)cc5)c5ccccc45)ccc32)cc1
InChIInChI=1S/C29H23N5O/c1-19-7-9-20(10-8-19)28-24-5-3-4-6-25(24)29(33-32-28)31-21-11-16-27-26(17-21)30-18-34(27)22-12-14-23(35-2)15-13-22/h3-18H,1-2H3,(H,31,33)
InChIKeyQYOSMRVEFSNPHD-UHFFFAOYSA-N
XLogP6.70
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine?
The IUPAC name of N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine (CID 6412389) is N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine.
What is the SMILES notation for N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine?
The canonical SMILES for N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine is COc1ccc(-n2cnc3cc(Nc4nnc(-c5ccc(C)cc5)c5ccccc45)ccc32)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine?
The InChIKey is QYOSMRVEFSNPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O/c1-19-7-9-20(10-8-19)28-24-5-3-4-6-25(24)29(33-32-28)31-21-11-16-27-26(17-21)30-18-34(27)22-12-14-23(35-2)15-13-22/h3-18H,1-2H3,(H,31,33).
What are the key properties of N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine?
N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine has a molecular weight of 457.54 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-(4-methylphenyl)phthalazin-1-amine is sourced from PubChem (CID 6412389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).