4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione

C40H27BrN4O3S2 — CID 157298779

IUPAC4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(-c2ccc(Sc3ccccc3)cc2)c(=O)c2ccccc12.O=c1c2ccccc2c(Br)nn1-c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H13BrN2OS.C20H14N2O2S/c21-19-17-8-4-5-9-18(17)20(24)23(22-19)14-10-12-16(13-11-14)25-15-6-2-1-3-7-15;23-19-17-8-4-5-9-18(17)20(24)22(21-19)14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-13H;1-13H,(H,21,23)
InChIKeyBBQNOTRXVNGOBY-UHFFFAOYSA-N
MW755.72 g/mol
LogP9.13
Rot. Bonds6

About 4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione

4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione (PubChem CID 157298779) has the molecular formula C40H27BrN4O3S2 and a molecular weight of 755.72 g/mol. Its IUPAC name is 4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione
PubChem CID157298779
Molecular FormulaC40H27BrN4O3S2
Molecular Weight755.72 g/mol
Exact Mass754.07
IUPAC Name4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(-c2ccc(Sc3ccccc3)cc2)c(=O)c2ccccc12.O=c1c2ccccc2c(Br)nn1-c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H13BrN2OS.C20H14N2O2S/c21-19-17-8-4-5-9-18(17)20(24)23(22-19)14-10-12-16(13-11-14)25-15-6-2-1-3-7-15;23-19-17-8-4-5-9-18(17)20(24)22(21-19)14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-13H;1-13H,(H,21,23)
InChIKeyBBQNOTRXVNGOBY-UHFFFAOYSA-N
XLogP9.13
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.72
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione?
The IUPAC name of 4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione (CID 157298779) is 4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione.
What is the SMILES notation for 4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione?
The canonical SMILES for 4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione is O=c1[nH]n(-c2ccc(Sc3ccccc3)cc2)c(=O)c2ccccc12.O=c1c2ccccc2c(Br)nn1-c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione?
The InChIKey is BBQNOTRXVNGOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2OS.C20H14N2O2S/c21-19-17-8-4-5-9-18(17)20(24)23(22-19)14-10-12-16(13-11-14)25-15-6-2-1-3-7-15;23-19-17-8-4-5-9-18(17)20(24)22(21-19)14-10-12-16(13-11-14)25-15-6-2-1-3-7-15/h1-13H;1-13H,(H,21,23).
What are the key properties of 4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione?
4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione has a molecular weight of 755.72 g/mol, XLogP of 9.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-phenylsulfanylphenyl)phthalazin-1-one;3-(4-phenylsulfanylphenyl)-2H-phthalazine-1,4-dione is sourced from PubChem (CID 157298779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).