CID 162200776

C42H28B6S8 — CID 162200776

IUPAC—
SMILES[B].[B].[B].[B].[B].[B].c1ccc(C2=C(c3ccccc3)SC3(S2)SC(c2ccccc2)=C(c2ccccc2)S3)cc1.c1ccc2c(c1)SC1(S2)Sc2ccccc2S1
InChIInChI=1S/C29H20S4.C13H8S4.6B/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22)31-29(30-25)32-27(23-17-9-3-10-18-23)28(33-29)24-19-11-4-12-20-24;1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;;;;;;/h1-20H;1-8H;;;;;;
InChIKeyQQCCUNYKTXTVCK-UHFFFAOYSA-N
MW854.09 g/mol
LogP12.72
Rot. Bonds4

About CID 162200776

CID 162200776 (PubChem CID 162200776) has the molecular formula C42H28B6S8 and a molecular weight of 854.09 g/mol.

Molecular Properties

Compound NameCID 162200776
PubChem CID162200776
Molecular FormulaC42H28B6S8
Molecular Weight854.09 g/mol
Exact Mass854.05
IUPAC Name—
SMILES[B].[B].[B].[B].[B].[B].c1ccc(C2=C(c3ccccc3)SC3(S2)SC(c2ccccc2)=C(c2ccccc2)S3)cc1.c1ccc2c(c1)SC1(S2)Sc2ccccc2S1
InChIInChI=1S/C29H20S4.C13H8S4.6B/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22)31-29(30-25)32-27(23-17-9-3-10-18-23)28(33-29)24-19-11-4-12-20-24;1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;;;;;;/h1-20H;1-8H;;;;;;
InChIKeyQQCCUNYKTXTVCK-UHFFFAOYSA-N
XLogP12.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.09
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162200776?
The IUPAC name of CID 162200776 (CID 162200776) is not available.
What is the SMILES notation for CID 162200776?
The canonical SMILES for CID 162200776 is [B].[B].[B].[B].[B].[B].c1ccc(C2=C(c3ccccc3)SC3(S2)SC(c2ccccc2)=C(c2ccccc2)S3)cc1.c1ccc2c(c1)SC1(S2)Sc2ccccc2S1.
What is the InChIKey of CID 162200776?
The InChIKey is QQCCUNYKTXTVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20S4.C13H8S4.6B/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22)31-29(30-25)32-27(23-17-9-3-10-18-23)28(33-29)24-19-11-4-12-20-24;1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;;;;;;/h1-20H;1-8H;;;;;;.
What are the key properties of CID 162200776?
CID 162200776 has a molecular weight of 854.09 g/mol, XLogP of 12.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162200776 is sourced from PubChem (CID 162200776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).