CID 88984131

C24H21BN6OS — CID 88984131

IUPAC—
SMILES[B]c1ccc2nc(C)c(-c3nc(-c4ccccc4)c(-c4ncn(C5CCCCO5)n4)s3)n2c1
InChIInChI=1S/C24H21BN6OS/c1-15-21(30-13-17(25)10-11-18(30)27-15)24-28-20(16-7-3-2-4-8-16)22(33-24)23-26-14-31(29-23)19-9-5-6-12-32-19/h2-4,7-8,10-11,13-14,19H,5-6,9,12H2,1H3
InChIKeyZFYHHFNHJCFYEN-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.18
Rot. Bonds4

About CID 88984131

CID 88984131 (PubChem CID 88984131) has the molecular formula C24H21BN6OS and a molecular weight of 452.35 g/mol.

Molecular Properties

Compound NameCID 88984131
PubChem CID88984131
Molecular FormulaC24H21BN6OS
Molecular Weight452.35 g/mol
Exact Mass452.16
IUPAC Name—
SMILES[B]c1ccc2nc(C)c(-c3nc(-c4ccccc4)c(-c4ncn(C5CCCCO5)n4)s3)n2c1
InChIInChI=1S/C24H21BN6OS/c1-15-21(30-13-17(25)10-11-18(30)27-15)24-28-20(16-7-3-2-4-8-16)22(33-24)23-26-14-31(29-23)19-9-5-6-12-32-19/h2-4,7-8,10-11,13-14,19H,5-6,9,12H2,1H3
InChIKeyZFYHHFNHJCFYEN-UHFFFAOYSA-N
XLogP4.18
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 88984131?
The IUPAC name of CID 88984131 (CID 88984131) is not available.
What is the SMILES notation for CID 88984131?
The canonical SMILES for CID 88984131 is [B]c1ccc2nc(C)c(-c3nc(-c4ccccc4)c(-c4ncn(C5CCCCO5)n4)s3)n2c1.
What is the InChIKey of CID 88984131?
The InChIKey is ZFYHHFNHJCFYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BN6OS/c1-15-21(30-13-17(25)10-11-18(30)27-15)24-28-20(16-7-3-2-4-8-16)22(33-24)23-26-14-31(29-23)19-9-5-6-12-32-19/h2-4,7-8,10-11,13-14,19H,5-6,9,12H2,1H3.
What are the key properties of CID 88984131?
CID 88984131 has a molecular weight of 452.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88984131 is sourced from PubChem (CID 88984131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).