CID 89317260

C42H26BBr3 — CID 89317260

IUPAC—
SMILES[B]c1cc(-c2ccccc2)c(-c2ccccc2)cc1-c1cc(Br)c(-c2cc(-c3ccccc3)c(-c3ccccc3)cc2Br)cc1Br
InChIInChI=1S/C42H26BBr3/c43-39-23-33(29-17-9-3-10-18-29)31(27-13-5-1-6-14-27)21-35(39)37-25-42(46)38(26-41(37)45)36-22-32(28-15-7-2-8-16-28)34(24-40(36)44)30-19-11-4-12-20-30/h1-26H
InChIKeyCLDOSBVQGWGJFL-UHFFFAOYSA-N
MW781.19 g/mol
LogP12.77
Rot. Bonds6

About CID 89317260

CID 89317260 (PubChem CID 89317260) has the molecular formula C42H26BBr3 and a molecular weight of 781.19 g/mol.

Molecular Properties

Compound NameCID 89317260
PubChem CID89317260
Molecular FormulaC42H26BBr3
Molecular Weight781.19 g/mol
Exact Mass777.97
IUPAC Name—
SMILES[B]c1cc(-c2ccccc2)c(-c2ccccc2)cc1-c1cc(Br)c(-c2cc(-c3ccccc3)c(-c3ccccc3)cc2Br)cc1Br
InChIInChI=1S/C42H26BBr3/c43-39-23-33(29-17-9-3-10-18-29)31(27-13-5-1-6-14-27)21-35(39)37-25-42(46)38(26-41(37)45)36-22-32(28-15-7-2-8-16-28)34(24-40(36)44)30-19-11-4-12-20-30/h1-26H
InChIKeyCLDOSBVQGWGJFL-UHFFFAOYSA-N
XLogP12.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.19
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 89317260?
The IUPAC name of CID 89317260 (CID 89317260) is not available.
What is the SMILES notation for CID 89317260?
The canonical SMILES for CID 89317260 is [B]c1cc(-c2ccccc2)c(-c2ccccc2)cc1-c1cc(Br)c(-c2cc(-c3ccccc3)c(-c3ccccc3)cc2Br)cc1Br.
What is the InChIKey of CID 89317260?
The InChIKey is CLDOSBVQGWGJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26BBr3/c43-39-23-33(29-17-9-3-10-18-29)31(27-13-5-1-6-14-27)21-35(39)37-25-42(46)38(26-41(37)45)36-22-32(28-15-7-2-8-16-28)34(24-40(36)44)30-19-11-4-12-20-30/h1-26H.
What are the key properties of CID 89317260?
CID 89317260 has a molecular weight of 781.19 g/mol, XLogP of 12.77, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89317260 is sourced from PubChem (CID 89317260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).