CID 89333624

C21H20BIN6 — CID 89333624

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(N(CI)CCc3ccccc3)nc12
InChIInChI=1S/C21H20BIN6/c22-18-14-26-29-19(25-13-17-7-4-9-24-12-17)11-20(27-21(18)29)28(15-23)10-8-16-5-2-1-3-6-16/h1-7,9,11-12,14,25H,8,10,13,15H2
InChIKeyQKJAILCTSAHBOL-UHFFFAOYSA-N
MW494.15 g/mol
LogP2.97
Rot. Bonds8

About CID 89333624

CID 89333624 (PubChem CID 89333624) has the molecular formula C21H20BIN6 and a molecular weight of 494.15 g/mol.

Molecular Properties

Compound NameCID 89333624
PubChem CID89333624
Molecular FormulaC21H20BIN6
Molecular Weight494.15 g/mol
Exact Mass494.09
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(N(CI)CCc3ccccc3)nc12
InChIInChI=1S/C21H20BIN6/c22-18-14-26-29-19(25-13-17-7-4-9-24-12-17)11-20(27-21(18)29)28(15-23)10-8-16-5-2-1-3-6-16/h1-7,9,11-12,14,25H,8,10,13,15H2
InChIKeyQKJAILCTSAHBOL-UHFFFAOYSA-N
XLogP2.97
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.15
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 89023533
CID 89058061
CID 89058061
CID 89056181
CID 89056181
CID 89057786
CID 89057786
CID 89056124
CID 89056124
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CID 89056168
CID 89056168
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CID 89055425
CID 89333689
CID 89333689

Frequently Asked Questions

What is the IUPAC name of CID 89333624?
The IUPAC name of CID 89333624 (CID 89333624) is not available.
What is the SMILES notation for CID 89333624?
The canonical SMILES for CID 89333624 is [B]c1cnn2c(NCc3cccnc3)cc(N(CI)CCc3ccccc3)nc12.
What is the InChIKey of CID 89333624?
The InChIKey is QKJAILCTSAHBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BIN6/c22-18-14-26-29-19(25-13-17-7-4-9-24-12-17)11-20(27-21(18)29)28(15-23)10-8-16-5-2-1-3-6-16/h1-7,9,11-12,14,25H,8,10,13,15H2.
What are the key properties of CID 89333624?
CID 89333624 has a molecular weight of 494.15 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89333624 is sourced from PubChem (CID 89333624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).