[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone

C36H27BrN2OS2 — CID 91962596

IUPAC[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESCc1ccc(C2(c3ccc(C)cc3)SC3(SC(C(=O)c4ccccc4)=NN3c3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C36H27BrN2OS2/c1-24-12-16-27(17-13-24)35(28-18-14-25(2)15-19-28)31-10-6-7-11-32(31)36(42-35)39(30-22-20-29(37)21-23-30)38-34(41-36)33(40)26-8-4-3-5-9-26/h3-23H,1-2H3
InChIKeyUMZCYGUTFROLGQ-UHFFFAOYSA-N
MW647.66 g/mol
LogP9.66
Rot. Bonds5

About [4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone

[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (PubChem CID 91962596) has the molecular formula C36H27BrN2OS2 and a molecular weight of 647.66 g/mol. Its IUPAC name is [4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
PubChem CID91962596
Molecular FormulaC36H27BrN2OS2
Molecular Weight647.66 g/mol
Exact Mass646.07
IUPAC Name[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESCc1ccc(C2(c3ccc(C)cc3)SC3(SC(C(=O)c4ccccc4)=NN3c3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C36H27BrN2OS2/c1-24-12-16-27(17-13-24)35(28-18-14-25(2)15-19-28)31-10-6-7-11-32(31)36(42-35)39(30-22-20-29(37)21-23-30)38-34(41-36)33(40)26-8-4-3-5-9-26/h3-23H,1-2H3
InChIKeyUMZCYGUTFROLGQ-UHFFFAOYSA-N
XLogP9.66
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.66
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The IUPAC name of [4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (CID 91962596) is [4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The canonical SMILES for [4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is Cc1ccc(C2(c3ccc(C)cc3)SC3(SC(C(=O)c4ccccc4)=NN3c3ccc(Br)cc3)c3ccccc32)cc1.
What is the InChIKey of [4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The InChIKey is UMZCYGUTFROLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BrN2OS2/c1-24-12-16-27(17-13-24)35(28-18-14-25(2)15-19-28)31-10-6-7-11-32(31)36(42-35)39(30-22-20-29(37)21-23-30)38-34(41-36)33(40)26-8-4-3-5-9-26/h3-23H,1-2H3.
What are the key properties of [4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone has a molecular weight of 647.66 g/mol, XLogP of 9.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is sourced from PubChem (CID 91962596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).