CID 89055611

C24H22BN7O2S — CID 89055611

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc12
InChIInChI=1S/C24H22BN7O2S/c25-20-16-29-32-23(28-15-17-4-3-9-27-14-17)12-21(30-24(20)32)18-7-10-31(11-8-18)35(33,34)22-6-2-1-5-19(22)13-26/h1-6,9,12,14,16,18,28H,7-8,10-11,15H2
InChIKeyJGHPDSPYORCVLF-UHFFFAOYSA-N
MW483.37 g/mol
LogP1.97
Rot. Bonds6

About CID 89055611

CID 89055611 (PubChem CID 89055611) has the molecular formula C24H22BN7O2S and a molecular weight of 483.37 g/mol.

Molecular Properties

Compound NameCID 89055611
PubChem CID89055611
Molecular FormulaC24H22BN7O2S
Molecular Weight483.37 g/mol
Exact Mass483.16
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc12
InChIInChI=1S/C24H22BN7O2S/c25-20-16-29-32-23(28-15-17-4-3-9-27-14-17)12-21(30-24(20)32)18-7-10-31(11-8-18)35(33,34)22-6-2-1-5-19(22)13-26/h1-6,9,12,14,16,18,28H,7-8,10-11,15H2
InChIKeyJGHPDSPYORCVLF-UHFFFAOYSA-N
XLogP1.97
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
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 89055611?
The IUPAC name of CID 89055611 (CID 89055611) is not available.
What is the SMILES notation for CID 89055611?
The canonical SMILES for CID 89055611 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc12.
What is the InChIKey of CID 89055611?
The InChIKey is JGHPDSPYORCVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BN7O2S/c25-20-16-29-32-23(28-15-17-4-3-9-27-14-17)12-21(30-24(20)32)18-7-10-31(11-8-18)35(33,34)22-6-2-1-5-19(22)13-26/h1-6,9,12,14,16,18,28H,7-8,10-11,15H2.
What are the key properties of CID 89055611?
CID 89055611 has a molecular weight of 483.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055611 is sourced from PubChem (CID 89055611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).