CID 157356977

C44H50BBrN7S — CID 157356977

IUPAC—
SMILESBrc1ccc2c(-c3ccncc3)c(-c3ccccc3)nn2c1.CC.CC.CC.CC.[B]=NS.c1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIInChI=1S/C18H12BrN3.C18H13N3.4C2H6.BHNS/c19-15-6-7-16-17(13-8-10-20-11-9-13)18(21-22(16)12-15)14-4-2-1-3-5-14;1-2-6-15(7-3-1)18-17(14-9-11-19-12-10-14)16-8-4-5-13-21(16)20-18;4*1-2;1-2-3/h1-12H;1-13H;4*1-2H3;3H
InChIKeyJMYGMVRDLYLKMS-UHFFFAOYSA-N
MW799.72 g/mol
LogP13.18
Rot. Bonds4

About CID 157356977

CID 157356977 (PubChem CID 157356977) has the molecular formula C44H50BBrN7S and a molecular weight of 799.72 g/mol.

Molecular Properties

Compound NameCID 157356977
PubChem CID157356977
Molecular FormulaC44H50BBrN7S
Molecular Weight799.72 g/mol
Exact Mass798.31
IUPAC Name—
SMILESBrc1ccc2c(-c3ccncc3)c(-c3ccccc3)nn2c1.CC.CC.CC.CC.[B]=NS.c1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIInChI=1S/C18H12BrN3.C18H13N3.4C2H6.BHNS/c19-15-6-7-16-17(13-8-10-20-11-9-13)18(21-22(16)12-15)14-4-2-1-3-5-14;1-2-6-15(7-3-1)18-17(14-9-11-19-12-10-14)16-8-4-5-13-21(16)20-18;4*1-2;1-2-3/h1-12H;1-13H;4*1-2H3;3H
InChIKeyJMYGMVRDLYLKMS-UHFFFAOYSA-N
XLogP13.18
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.72
LogP ≤ 513.18
H-Bond Donors ≤ 51
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 157356977?
The IUPAC name of CID 157356977 (CID 157356977) is not available.
What is the SMILES notation for CID 157356977?
The canonical SMILES for CID 157356977 is Brc1ccc2c(-c3ccncc3)c(-c3ccccc3)nn2c1.CC.CC.CC.CC.[B]=NS.c1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1.
What is the InChIKey of CID 157356977?
The InChIKey is JMYGMVRDLYLKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3.C18H13N3.4C2H6.BHNS/c19-15-6-7-16-17(13-8-10-20-11-9-13)18(21-22(16)12-15)14-4-2-1-3-5-14;1-2-6-15(7-3-1)18-17(14-9-11-19-12-10-14)16-8-4-5-13-21(16)20-18;4*1-2;1-2-3/h1-12H;1-13H;4*1-2H3;3H.
What are the key properties of CID 157356977?
CID 157356977 has a molecular weight of 799.72 g/mol, XLogP of 13.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157356977 is sourced from PubChem (CID 157356977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).