CID 157342992

C37H34B3N8O9S3 — CID 157342992

IUPAC—
SMILESCS(=O)(=O)Nc1ccncc1C(=O)c1ccccc1.CS(=O)(=O)Nc1ncccc1C(=O)c1ccccc1.CS(=O)(=O)Nc1ncccc1C(=O)c1ncccn1.[B].[B].[B]
InChIInChI=1S/2C13H12N2O3S.C11H10N4O3S.3B/c1-19(17,18)15-13-11(8-5-9-14-13)12(16)10-6-3-2-4-7-10;1-19(17,18)15-12-7-8-14-9-11(12)13(16)10-5-3-2-4-6-10;1-19(17,18)15-10-8(4-2-5-12-10)9(16)11-13-6-3-7-14-11;;;/h2*2-9H,1H3,(H,14,15);2-7H,1H3,(H,12,15);;;
InChIKeyFTCGHSDZRKKQQE-UHFFFAOYSA-N
MW863.36 g/mol
LogP2.70
Rot. Bonds12

About CID 157342992

CID 157342992 (PubChem CID 157342992) has the molecular formula C37H34B3N8O9S3 and a molecular weight of 863.36 g/mol.

Molecular Properties

Compound NameCID 157342992
PubChem CID157342992
Molecular FormulaC37H34B3N8O9S3
Molecular Weight863.36 g/mol
Exact Mass863.19
IUPAC Name—
SMILESCS(=O)(=O)Nc1ccncc1C(=O)c1ccccc1.CS(=O)(=O)Nc1ncccc1C(=O)c1ccccc1.CS(=O)(=O)Nc1ncccc1C(=O)c1ncccn1.[B].[B].[B]
InChIInChI=1S/2C13H12N2O3S.C11H10N4O3S.3B/c1-19(17,18)15-13-11(8-5-9-14-13)12(16)10-6-3-2-4-7-10;1-19(17,18)15-12-7-8-14-9-11(12)13(16)10-5-3-2-4-6-10;1-19(17,18)15-10-8(4-2-5-12-10)9(16)11-13-6-3-7-14-11;;;/h2*2-9H,1H3,(H,14,15);2-7H,1H3,(H,12,15);;;
InChIKeyFTCGHSDZRKKQQE-UHFFFAOYSA-N
XLogP2.70
TPSA254.17 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.36
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 157342992?
The IUPAC name of CID 157342992 (CID 157342992) is not available.
What is the SMILES notation for CID 157342992?
The canonical SMILES for CID 157342992 is CS(=O)(=O)Nc1ccncc1C(=O)c1ccccc1.CS(=O)(=O)Nc1ncccc1C(=O)c1ccccc1.CS(=O)(=O)Nc1ncccc1C(=O)c1ncccn1.[B].[B].[B].
What is the InChIKey of CID 157342992?
The InChIKey is FTCGHSDZRKKQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12N2O3S.C11H10N4O3S.3B/c1-19(17,18)15-13-11(8-5-9-14-13)12(16)10-6-3-2-4-7-10;1-19(17,18)15-12-7-8-14-9-11(12)13(16)10-5-3-2-4-6-10;1-19(17,18)15-10-8(4-2-5-12-10)9(16)11-13-6-3-7-14-11;;;/h2*2-9H,1H3,(H,14,15);2-7H,1H3,(H,12,15);;;.
What are the key properties of CID 157342992?
CID 157342992 has a molecular weight of 863.36 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157342992 is sourced from PubChem (CID 157342992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).