CID 57052104

C31H44BN2 — CID 57052104

IUPAC—
SMILESCCCCCCCCCCCCn1ccnc1[B]CCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H44BN2/c1-2-3-4-5-6-7-8-9-10-17-26-34-27-25-33-31(34)32-24-18-23-30(28-19-13-11-14-20-28)29-21-15-12-16-22-29/h11-16,19-22,25,27,30H,2-10,17-18,23-24,26H2,1H3
InChIKeyPABIEEWYGDSGFS-UHFFFAOYSA-N
MW455.52 g/mol
LogP8.16
Rot. Bonds18

About CID 57052104

CID 57052104 (PubChem CID 57052104) has the molecular formula C31H44BN2 and a molecular weight of 455.52 g/mol.

Molecular Properties

Compound NameCID 57052104
PubChem CID57052104
Molecular FormulaC31H44BN2
Molecular Weight455.52 g/mol
Exact Mass455.36
IUPAC Name—
SMILESCCCCCCCCCCCCn1ccnc1[B]CCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H44BN2/c1-2-3-4-5-6-7-8-9-10-17-26-34-27-25-33-31(34)32-24-18-23-30(28-19-13-11-14-20-28)29-21-15-12-16-22-29/h11-16,19-22,25,27,30H,2-10,17-18,23-24,26H2,1H3
InChIKeyPABIEEWYGDSGFS-UHFFFAOYSA-N
XLogP8.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-2-(2,4-diphenylbutyl)imidazole
CID 69388019
1-octyl-N-phenylimidazol-2-amine
CID 106578848
1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine
CID 132563452
1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole
CID 69394432
2-(2-methyl-1,2-diphenyltridecan-3-yl)-1-pentylimidazole
CID 69396390
2-(2-methyl-1,2-diphenyltetradecan-3-yl)-1-nonylimidazole
CID 69394767
2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole
CID 69393145
2-(2-methyl-1,2-diphenylhexan-3-yl)-1-nonylimidazole
CID 69398151
2-(2-methyl-1,2-diphenyltetradecan-3-yl)-1-tridecylimidazole
CID 69395057
2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole
CID 69387014
1-hexyl-2-(2-methyl-1,2-diphenylnonan-3-yl)imidazole
CID 69393943
2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole
CID 69393726

Frequently Asked Questions

What is the IUPAC name of CID 57052104?
The IUPAC name of CID 57052104 (CID 57052104) is not available.
What is the SMILES notation for CID 57052104?
The canonical SMILES for CID 57052104 is CCCCCCCCCCCCn1ccnc1[B]CCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 57052104?
The InChIKey is PABIEEWYGDSGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44BN2/c1-2-3-4-5-6-7-8-9-10-17-26-34-27-25-33-31(34)32-24-18-23-30(28-19-13-11-14-20-28)29-21-15-12-16-22-29/h11-16,19-22,25,27,30H,2-10,17-18,23-24,26H2,1H3.
What are the key properties of CID 57052104?
CID 57052104 has a molecular weight of 455.52 g/mol, XLogP of 8.16, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57052104 is sourced from PubChem (CID 57052104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).