CID 157052439

C36H26BBrF2N9S — CID 157052439

IUPAC—
SMILESNc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.Nc1nc2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2cc1Br.[B]=NS
InChIInChI=1S/C18H12BrFN4.C18H13FN4.BHNS/c19-14-9-13-15(10-5-7-22-8-6-10)16(23-18(13)24-17(14)21)11-1-3-12(20)4-2-11;19-13-3-1-12(2-4-13)17-16(11-7-9-21-10-8-11)14-5-6-15(20)22-18(14)23-17;1-2-3/h1-9H,(H3,21,23,24);1-10H,(H3,20,22,23);3H
InChIKeyQRKRXCDAZDDGGP-UHFFFAOYSA-N
MW745.45 g/mol
LogP8.97
Rot. Bonds4

About CID 157052439

CID 157052439 (PubChem CID 157052439) has the molecular formula C36H26BBrF2N9S and a molecular weight of 745.45 g/mol.

Molecular Properties

Compound NameCID 157052439
PubChem CID157052439
Molecular FormulaC36H26BBrF2N9S
Molecular Weight745.45 g/mol
Exact Mass744.13
IUPAC Name—
SMILESNc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.Nc1nc2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2cc1Br.[B]=NS
InChIInChI=1S/C18H12BrFN4.C18H13FN4.BHNS/c19-14-9-13-15(10-5-7-22-8-6-10)16(23-18(13)24-17(14)21)11-1-3-12(20)4-2-11;19-13-3-1-12(2-4-13)17-16(11-7-9-21-10-8-11)14-5-6-15(20)22-18(14)23-17;1-2-3/h1-9H,(H3,21,23,24);1-10H,(H3,20,22,23);3H
InChIKeyQRKRXCDAZDDGGP-UHFFFAOYSA-N
XLogP8.97
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.45
LogP ≤ 58.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157052439?
The IUPAC name of CID 157052439 (CID 157052439) is not available.
What is the SMILES notation for CID 157052439?
The canonical SMILES for CID 157052439 is Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.Nc1nc2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2cc1Br.[B]=NS.
What is the InChIKey of CID 157052439?
The InChIKey is QRKRXCDAZDDGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4.C18H13FN4.BHNS/c19-14-9-13-15(10-5-7-22-8-6-10)16(23-18(13)24-17(14)21)11-1-3-12(20)4-2-11;19-13-3-1-12(2-4-13)17-16(11-7-9-21-10-8-11)14-5-6-15(20)22-18(14)23-17;1-2-3/h1-9H,(H3,21,23,24);1-10H,(H3,20,22,23);3H.
What are the key properties of CID 157052439?
CID 157052439 has a molecular weight of 745.45 g/mol, XLogP of 8.97, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157052439 is sourced from PubChem (CID 157052439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).