[4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone

C34H22Br2N4OS — CID 3926465

IUPAC[4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
SMILESO=C(C1=NN(c2ccc(Br)cc2)C2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1)c1ccccc1
InChIInChI=1S/C34H22Br2N4OS/c35-25-17-15-23(16-18-25)31-29-13-7-8-14-30(29)34(39(37-31)27-11-5-2-6-12-27)40(28-21-19-26(36)20-22-28)38-33(42-34)32(41)24-9-3-1-4-10-24/h1-22H
InChIKeyVOLRTIVZUJNOKF-UHFFFAOYSA-N
MW694.45 g/mol
LogP9.04
Rot. Bonds5

About [4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone

[4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone (PubChem CID 3926465) has the molecular formula C34H22Br2N4OS and a molecular weight of 694.45 g/mol. Its IUPAC name is [4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
PubChem CID3926465
Molecular FormulaC34H22Br2N4OS
Molecular Weight694.45 g/mol
Exact Mass691.99
IUPAC Name[4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
SMILESO=C(C1=NN(c2ccc(Br)cc2)C2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1)c1ccccc1
InChIInChI=1S/C34H22Br2N4OS/c35-25-17-15-23(16-18-25)31-29-13-7-8-14-30(29)34(39(37-31)27-11-5-2-6-12-27)40(28-21-19-26(36)20-22-28)38-33(42-34)32(41)24-9-3-1-4-10-24/h1-22H
InChIKeyVOLRTIVZUJNOKF-UHFFFAOYSA-N
XLogP9.04
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.45
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone 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 [4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The IUPAC name of [4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone (CID 3926465) is [4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone.
What is the SMILES notation for [4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The canonical SMILES for [4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone is O=C(C1=NN(c2ccc(Br)cc2)C2(S1)c1ccccc1C(c1ccc(Br)cc1)=NN2c1ccccc1)c1ccccc1.
What is the InChIKey of [4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The InChIKey is VOLRTIVZUJNOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Br2N4OS/c35-25-17-15-23(16-18-25)31-29-13-7-8-14-30(29)34(39(37-31)27-11-5-2-6-12-27)40(28-21-19-26(36)20-22-28)38-33(42-34)32(41)24-9-3-1-4-10-24/h1-22H.
What are the key properties of [4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
[4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone has a molecular weight of 694.45 g/mol, XLogP of 9.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4'-bis(4-bromophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone is sourced from PubChem (CID 3926465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).