CID 177436101

C20H20B2N4 — CID 177436101

IUPAC—
SMILES[B]1C2N([B]C3N1C=CN3Cc1ccccc1)C=CN2Cc1ccccc1
InChIInChI=1S/C20H20B2N4/c1-3-7-17(8-4-1)15-23-11-13-25-19(23)21-26-14-12-24(20(26)22-25)16-18-9-5-2-6-10-18/h1-14,19-20H,15-16H2
InChIKeyBTSMWMFFWFWOHN-UHFFFAOYSA-N
MW338.03 g/mol
LogP2.38
Rot. Bonds4

About CID 177436101

CID 177436101 (PubChem CID 177436101) has the molecular formula C20H20B2N4 and a molecular weight of 338.03 g/mol.

Molecular Properties

Compound NameCID 177436101
PubChem CID177436101
Molecular FormulaC20H20B2N4
Molecular Weight338.03 g/mol
Exact Mass338.19
IUPAC Name—
SMILES[B]1C2N([B]C3N1C=CN3Cc1ccccc1)C=CN2Cc1ccccc1
InChIInChI=1S/C20H20B2N4/c1-3-7-17(8-4-1)15-23-11-13-25-19(23)21-26-14-12-24(20(26)22-25)16-18-9-5-2-6-10-18/h1-14,19-20H,15-16H2
InChIKeyBTSMWMFFWFWOHN-UHFFFAOYSA-N
XLogP2.38
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.03
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 161233669
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1,2-dibenzyl-3-pentyl-2H-imidazole
CID 69393781
1-benzyl-2-ethyl-3-hexadecyl-2H-imidazole
CID 69390745
1-benzyl-2-ethyl-3-nonyl-2H-imidazole
CID 69394728
1-benzyl-3-methyl-2-pentyl-2H-imidazole
CID 69397407
2-benzyl-1-bromo-1H-isoquinoline
CID 174964757
1-benzyl-3-nonyl-2-tetradecyl-2H-imidazole
CID 69390008
1-benzyl-2-pentadecyl-3-tridecyl-2H-imidazole
CID 69392312
1-benzyl-2-hexyl-3-undecyl-2H-imidazole
CID 69393287
1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole
CID 69388432
1-benzyl-3-hexadecyl-2-phenyl-2H-imidazole
CID 69396098

Frequently Asked Questions

What is the IUPAC name of CID 177436101?
The IUPAC name of CID 177436101 (CID 177436101) is not available.
What is the SMILES notation for CID 177436101?
The canonical SMILES for CID 177436101 is [B]1C2N([B]C3N1C=CN3Cc1ccccc1)C=CN2Cc1ccccc1.
What is the InChIKey of CID 177436101?
The InChIKey is BTSMWMFFWFWOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20B2N4/c1-3-7-17(8-4-1)15-23-11-13-25-19(23)21-26-14-12-24(20(26)22-25)16-18-9-5-2-6-10-18/h1-14,19-20H,15-16H2.
What are the key properties of CID 177436101?
CID 177436101 has a molecular weight of 338.03 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177436101 is sourced from PubChem (CID 177436101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).