CID 89056151

C27H26BClN6 — CID 89056151

IUPAC—
SMILES[B]c1cnn2c(NC3CCN(Cc4cc5ccccc5n4C)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C27H26BClN6/c1-33-20(14-18-6-2-5-9-25(18)33)17-34-12-10-19(11-13-34)31-26-15-24(21-7-3-4-8-23(21)29)32-27-22(28)16-30-35(26)27/h2-9,14-16,19,31H,10-13,17H2,1H3
InChIKeyGRQYRTQWQKMOQA-UHFFFAOYSA-N
MW480.81 g/mol
LogP4.41
Rot. Bonds5

About CID 89056151

CID 89056151 (PubChem CID 89056151) has the molecular formula C27H26BClN6 and a molecular weight of 480.81 g/mol.

Molecular Properties

Compound NameCID 89056151
PubChem CID89056151
Molecular FormulaC27H26BClN6
Molecular Weight480.81 g/mol
Exact Mass480.20
IUPAC Name—
SMILES[B]c1cnn2c(NC3CCN(Cc4cc5ccccc5n4C)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C27H26BClN6/c1-33-20(14-18-6-2-5-9-25(18)33)17-34-12-10-19(11-13-34)31-26-15-24(21-7-3-4-8-23(21)29)32-27-22(28)16-30-35(26)27/h2-9,14-16,19,31H,10-13,17H2,1H3
InChIKeyGRQYRTQWQKMOQA-UHFFFAOYSA-N
XLogP4.41
TPSA50.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.81
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 89056151?
The IUPAC name of CID 89056151 (CID 89056151) is not available.
What is the SMILES notation for CID 89056151?
The canonical SMILES for CID 89056151 is [B]c1cnn2c(NC3CCN(Cc4cc5ccccc5n4C)CC3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89056151?
The InChIKey is GRQYRTQWQKMOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BClN6/c1-33-20(14-18-6-2-5-9-25(18)33)17-34-12-10-19(11-13-34)31-26-15-24(21-7-3-4-8-23(21)29)32-27-22(28)16-30-35(26)27/h2-9,14-16,19,31H,10-13,17H2,1H3.
What are the key properties of CID 89056151?
CID 89056151 has a molecular weight of 480.81 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89056151 is sourced from PubChem (CID 89056151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).