CID 159215775

C28H23BBrO3S2 — CID 159215775

IUPAC—
SMILESBrc1ccc2sc3ccccc3c2c1.C1CCOC1.O[B]Oc1ccc2sc3ccccc3c2c1
InChIInChI=1S/C12H8BO2S.C12H7BrS.C4H8O/c14-13-15-8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-2-4-5-3-1/h1-7,14H;1-7H;1-4H2
InChIKeyDWIFPOIQLOGSCD-UHFFFAOYSA-N
MW562.34 g/mol
LogP8.57
Rot. Bonds2

About CID 159215775

CID 159215775 (PubChem CID 159215775) has the molecular formula C28H23BBrO3S2 and a molecular weight of 562.34 g/mol.

Molecular Properties

Compound NameCID 159215775
PubChem CID159215775
Molecular FormulaC28H23BBrO3S2
Molecular Weight562.34 g/mol
Exact Mass561.04
IUPAC Name—
SMILESBrc1ccc2sc3ccccc3c2c1.C1CCOC1.O[B]Oc1ccc2sc3ccccc3c2c1
InChIInChI=1S/C12H8BO2S.C12H7BrS.C4H8O/c14-13-15-8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-2-4-5-3-1/h1-7,14H;1-7H;1-4H2
InChIKeyDWIFPOIQLOGSCD-UHFFFAOYSA-N
XLogP8.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.34
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-bromodibenzothiophene;dibenzothiophene
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chloromethane;dibenzothiophene;2,8-dibromodibenzothiophene;molecular bromine
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CID 160539754
CID 160539754
CID 164975367
CID 164975367
(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 114896588
7-bromo-2-dibenzothiophen-2-yldibenzofuran
CID 170101109
2-ethoxydibenzothiophene
CID 102527162
2-naphthalen-2-yloxydibenzothiophene
CID 14642240
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168
3-bromodibenzothiophene;1H-indene
CID 174843368
molecular bromine;5,14,23-tribromo-9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene;9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 159179168
2-(8-bromodibenzothiophen-2-yl)dibenzofuran
CID 146301047

Frequently Asked Questions

What is the IUPAC name of CID 159215775?
The IUPAC name of CID 159215775 (CID 159215775) is not available.
What is the SMILES notation for CID 159215775?
The canonical SMILES for CID 159215775 is Brc1ccc2sc3ccccc3c2c1.C1CCOC1.O[B]Oc1ccc2sc3ccccc3c2c1.
What is the InChIKey of CID 159215775?
The InChIKey is DWIFPOIQLOGSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BO2S.C12H7BrS.C4H8O/c14-13-15-8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;1-2-4-5-3-1/h1-7,14H;1-7H;1-4H2.
What are the key properties of CID 159215775?
CID 159215775 has a molecular weight of 562.34 g/mol, XLogP of 8.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159215775 is sourced from PubChem (CID 159215775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).