1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine

C33H32N4 — CID 6408766

IUPAC1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine
SMILESCc1ccc(-c2nnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccccc23)cc1C
InChIInChI=1S/C33H32N4/c1-24-17-18-28(23-25(24)2)31-29-15-9-10-16-30(29)33(35-34-31)37-21-19-36(20-22-37)32(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-18,23,32H,19-22H2,1-2H3
InChIKeyDCGZGWHTCGJDFB-UHFFFAOYSA-N
MW484.65 g/mol
LogP6.83
Rot. Bonds5

About 1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine

1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine (PubChem CID 6408766) has the molecular formula C33H32N4 and a molecular weight of 484.65 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine
PubChem CID6408766
Molecular FormulaC33H32N4
Molecular Weight484.65 g/mol
Exact Mass484.26
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine
SMILESCc1ccc(-c2nnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccccc23)cc1C
InChIInChI=1S/C33H32N4/c1-24-17-18-28(23-25(24)2)31-29-15-9-10-16-30(29)33(35-34-31)37-21-19-36(20-22-37)32(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-18,23,32H,19-22H2,1-2H3
InChIKeyDCGZGWHTCGJDFB-UHFFFAOYSA-N
XLogP6.83
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine (CID 6408766) is 1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine is Cc1ccc(-c2nnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccccc23)cc1C.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine?
The InChIKey is DCGZGWHTCGJDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4/c1-24-17-18-28(23-25(24)2)31-29-15-9-10-16-30(29)33(35-34-31)37-21-19-36(20-22-37)32(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-18,23,32H,19-22H2,1-2H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine?
1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine has a molecular weight of 484.65 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine is sourced from PubChem (CID 6408766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).