CID 119080360

C24H21BN12S3- — CID 119080360

IUPAC—
SMILESCn1c(-c2ccccn2)nn([B-](n2nc(-c3ccccn3)n(C)c2=S)n2nc(-c3ccccn3)n(C)c2=S)c1=S
InChIInChI=1S/C24H21BN12S3/c1-32-19(16-10-4-7-13-26-16)29-35(22(32)38)25(36-23(39)33(2)20(30-36)17-11-5-8-14-27-17)37-24(40)34(3)21(31-37)18-12-6-9-15-28-18/h4-15H,1-3H3/q-1
InChIKeyNIRGKOAPTIRBAA-UHFFFAOYSA-N
MW584.53 g/mol
LogP3.60
Rot. Bonds6

About CID 119080360

CID 119080360 (PubChem CID 119080360) has the molecular formula C24H21BN12S3- and a molecular weight of 584.53 g/mol.

Molecular Properties

Compound NameCID 119080360
PubChem CID119080360
Molecular FormulaC24H21BN12S3-
Molecular Weight584.53 g/mol
Exact Mass584.13
IUPAC Name—
SMILESCn1c(-c2ccccn2)nn([B-](n2nc(-c3ccccn3)n(C)c2=S)n2nc(-c3ccccn3)n(C)c2=S)c1=S
InChIInChI=1S/C24H21BN12S3/c1-32-19(16-10-4-7-13-26-16)29-35(22(32)38)25(36-23(39)33(2)20(30-36)17-11-5-8-14-27-17)37-24(40)34(3)21(31-37)18-12-6-9-15-28-18/h4-15H,1-3H3/q-1
InChIKeyNIRGKOAPTIRBAA-UHFFFAOYSA-N
XLogP3.60
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 119080360?
The IUPAC name of CID 119080360 (CID 119080360) is not available.
What is the SMILES notation for CID 119080360?
The canonical SMILES for CID 119080360 is Cn1c(-c2ccccn2)nn([B-](n2nc(-c3ccccn3)n(C)c2=S)n2nc(-c3ccccn3)n(C)c2=S)c1=S.
What is the InChIKey of CID 119080360?
The InChIKey is NIRGKOAPTIRBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BN12S3/c1-32-19(16-10-4-7-13-26-16)29-35(22(32)38)25(36-23(39)33(2)20(30-36)17-11-5-8-14-27-17)37-24(40)34(3)21(31-37)18-12-6-9-15-28-18/h4-15H,1-3H3/q-1.
What are the key properties of CID 119080360?
CID 119080360 has a molecular weight of 584.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119080360 is sourced from PubChem (CID 119080360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).