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

C34H23BrN2OS2 — CID 90481290

IUPAC[4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESO=C(C1=NN(c2ccc(Br)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12)c1ccccc1
InChIInChI=1S/C34H23BrN2OS2/c35-27-20-22-28(23-21-27)37-34(39-32(36-37)31(38)24-12-4-1-5-13-24)30-19-11-10-18-29(30)33(40-34,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-23H
InChIKeyJHQMFRJGORTWLX-UHFFFAOYSA-N
MW619.61 g/mol
LogP9.05
Rot. Bonds5

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

[4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (PubChem CID 90481290) has the molecular formula C34H23BrN2OS2 and a molecular weight of 619.61 g/mol. Its IUPAC name is [4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
PubChem CID90481290
Molecular FormulaC34H23BrN2OS2
Molecular Weight619.61 g/mol
Exact Mass618.04
IUPAC Name[4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESO=C(C1=NN(c2ccc(Br)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12)c1ccccc1
InChIInChI=1S/C34H23BrN2OS2/c35-27-20-22-28(23-21-27)37-34(39-32(36-37)31(38)24-12-4-1-5-13-24)30-19-11-10-18-29(30)33(40-34,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-23H
InChIKeyJHQMFRJGORTWLX-UHFFFAOYSA-N
XLogP9.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.61
LogP ≤ 59.05
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'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The IUPAC name of [4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (CID 90481290) is [4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The canonical SMILES for [4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is O=C(C1=NN(c2ccc(Br)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12)c1ccccc1.
What is the InChIKey of [4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The InChIKey is JHQMFRJGORTWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BrN2OS2/c35-27-20-22-28(23-21-27)37-34(39-32(36-37)31(38)24-12-4-1-5-13-24)30-19-11-10-18-29(30)33(40-34,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-23H.
What are the key properties of [4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
[4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone has a molecular weight of 619.61 g/mol, XLogP of 9.05, 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'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is sourced from PubChem (CID 90481290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).