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

C34H22Br2N2OS2 — CID 3631607

IUPAC[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESO=C(C1=NN(c2ccccc2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12)c1ccccc1
InChIInChI=1S/C34H22Br2N2OS2/c35-26-19-15-24(16-20-26)33(25-17-21-27(36)22-18-25)29-13-7-8-14-30(29)34(41-33)38(28-11-5-2-6-12-28)37-32(40-34)31(39)23-9-3-1-4-10-23/h1-22H
InChIKeyHPAKQZAULTXLDD-UHFFFAOYSA-N
MW698.51 g/mol
LogP9.81
Rot. Bonds5

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

[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (PubChem CID 3631607) has the molecular formula C34H22Br2N2OS2 and a molecular weight of 698.51 g/mol. Its IUPAC name is [3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
PubChem CID3631607
Molecular FormulaC34H22Br2N2OS2
Molecular Weight698.51 g/mol
Exact Mass695.95
IUPAC Name[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESO=C(C1=NN(c2ccccc2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12)c1ccccc1
InChIInChI=1S/C34H22Br2N2OS2/c35-26-19-15-24(16-20-26)33(25-17-21-27(36)22-18-25)29-13-7-8-14-30(29)34(41-33)38(28-11-5-2-6-12-28)37-32(40-34)31(39)23-9-3-1-4-10-23/h1-22H
InChIKeyHPAKQZAULTXLDD-UHFFFAOYSA-N
XLogP9.81
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.51
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The IUPAC name of [3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (CID 3631607) is [3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.
What is the SMILES notation for [3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The canonical SMILES for [3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is O=C(C1=NN(c2ccccc2)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12)c1ccccc1.
What is the InChIKey of [3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The InChIKey is HPAKQZAULTXLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Br2N2OS2/c35-26-19-15-24(16-20-26)33(25-17-21-27(36)22-18-25)29-13-7-8-14-30(29)34(41-33)38(28-11-5-2-6-12-28)37-32(40-34)31(39)23-9-3-1-4-10-23/h1-22H.
What are the key properties of [3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
[3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone has a molecular weight of 698.51 g/mol, XLogP of 9.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3',3'-bis(4-bromophenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is sourced from PubChem (CID 3631607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).