CID 89317244

C34H18BBr3S4 — CID 89317244

IUPAC—
SMILES[B]c1cc(-c2cc(-c3cccs3)c(-c3cccs3)cc2Br)c(Br)cc1-c1cc(-c2cccs2)c(-c2cccs2)cc1Br
InChIInChI=1S/C34H18BBr3S4/c35-27-15-22(21-14-24(32-6-2-10-40-32)26(18-30(21)38)34-8-4-12-42-34)28(36)16-19(27)20-13-23(31-5-1-9-39-31)25(17-29(20)37)33-7-3-11-41-33/h1-18H
InChIKeyZEYKNKIIZFGPKB-UHFFFAOYSA-N
MW805.31 g/mol
LogP13.02
Rot. Bonds6

About CID 89317244

CID 89317244 (PubChem CID 89317244) has the molecular formula C34H18BBr3S4 and a molecular weight of 805.31 g/mol.

Molecular Properties

Compound NameCID 89317244
PubChem CID89317244
Molecular FormulaC34H18BBr3S4
Molecular Weight805.31 g/mol
Exact Mass801.79
IUPAC Name—
SMILES[B]c1cc(-c2cc(-c3cccs3)c(-c3cccs3)cc2Br)c(Br)cc1-c1cc(-c2cccs2)c(-c2cccs2)cc1Br
InChIInChI=1S/C34H18BBr3S4/c35-27-15-22(21-14-24(32-6-2-10-40-32)26(18-30(21)38)34-8-4-12-42-34)28(36)16-19(27)20-13-23(31-5-1-9-39-31)25(17-29(20)37)33-7-3-11-41-33/h1-18H
InChIKeyZEYKNKIIZFGPKB-UHFFFAOYSA-N
XLogP13.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.31
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89317244?
The IUPAC name of CID 89317244 (CID 89317244) is not available.
What is the SMILES notation for CID 89317244?
The canonical SMILES for CID 89317244 is [B]c1cc(-c2cc(-c3cccs3)c(-c3cccs3)cc2Br)c(Br)cc1-c1cc(-c2cccs2)c(-c2cccs2)cc1Br.
What is the InChIKey of CID 89317244?
The InChIKey is ZEYKNKIIZFGPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18BBr3S4/c35-27-15-22(21-14-24(32-6-2-10-40-32)26(18-30(21)38)34-8-4-12-42-34)28(36)16-19(27)20-13-23(31-5-1-9-39-31)25(17-29(20)37)33-7-3-11-41-33/h1-18H.
What are the key properties of CID 89317244?
CID 89317244 has a molecular weight of 805.31 g/mol, XLogP of 13.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89317244 is sourced from PubChem (CID 89317244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).