CID 57137516

C37H32B2F4N4 — CID 57137516

IUPAC—
SMILESFc1cccc(C(c2cccc(F)c2)C([B]CCC[B]C(c2ncc[nH]2)C(c2cccc(F)c2)c2cccc(F)c2)c2ncc[nH]2)c1
InChIInChI=1S/C37H32B2F4N4/c40-28-10-1-6-24(20-28)32(25-7-2-11-29(41)21-25)34(36-44-16-17-45-36)38-14-5-15-39-35(37-46-18-19-47-37)33(26-8-3-12-30(42)22-26)27-9-4-13-31(43)23-27/h1-4,6-13,16-23,32-35H,5,14-15H2,(H,44,45)(H,46,47)
InChIKeyVOPRCNBAOKBYRU-UHFFFAOYSA-N
MW630.31 g/mol
LogP8.77
Rot. Bonds14

About CID 57137516

CID 57137516 (PubChem CID 57137516) has the molecular formula C37H32B2F4N4 and a molecular weight of 630.31 g/mol.

Molecular Properties

Compound NameCID 57137516
PubChem CID57137516
Molecular FormulaC37H32B2F4N4
Molecular Weight630.31 g/mol
Exact Mass630.27
IUPAC Name—
SMILESFc1cccc(C(c2cccc(F)c2)C([B]CCC[B]C(c2ncc[nH]2)C(c2cccc(F)c2)c2cccc(F)c2)c2ncc[nH]2)c1
InChIInChI=1S/C37H32B2F4N4/c40-28-10-1-6-24(20-28)32(25-7-2-11-29(41)21-25)34(36-44-16-17-45-36)38-14-5-15-39-35(37-46-18-19-47-37)33(26-8-3-12-30(42)22-26)27-9-4-13-31(43)23-27/h1-4,6-13,16-23,32-35H,5,14-15H2,(H,44,45)(H,46,47)
InChIKeyVOPRCNBAOKBYRU-UHFFFAOYSA-N
XLogP8.77
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.31
LogP ≤ 58.77
H-Bond Donors ≤ 52
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

(3-fluorophenyl)-(1H-imidazol-2-yl)methanol
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1-(3-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]propan-1-amine
CID 114871866
1-(3-fluorophenyl)-2-(1H-imidazol-2-yl)ethanamine
CID 43162896
(1R)-1-(3-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 81368803
3,3-bis(3-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 22708359
(4-fluorophenyl)-(1H-imidazol-2-yl)methanamine
CID 67419097
[(3-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]hydrazine
CID 105230496
(1R)-1-(3-fluorophenyl)-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 81368969
[1H-imidazol-2-yl(phenyl)methyl]hydrazine
CID 105251994
(1S)-2-fluoro-1-(3-fluorophenyl)ethanamine;hydrochloride
CID 171199137
1-(3-fluorophenyl)-N-methyl-1-pyrimidin-2-ylmethanamine
CID 60818375
[(5-fluoro-2-methylphenyl)-(1H-imidazol-2-yl)methyl]hydrazine
CID 105252039

Frequently Asked Questions

What is the IUPAC name of CID 57137516?
The IUPAC name of CID 57137516 (CID 57137516) is not available.
What is the SMILES notation for CID 57137516?
The canonical SMILES for CID 57137516 is Fc1cccc(C(c2cccc(F)c2)C([B]CCC[B]C(c2ncc[nH]2)C(c2cccc(F)c2)c2cccc(F)c2)c2ncc[nH]2)c1.
What is the InChIKey of CID 57137516?
The InChIKey is VOPRCNBAOKBYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32B2F4N4/c40-28-10-1-6-24(20-28)32(25-7-2-11-29(41)21-25)34(36-44-16-17-45-36)38-14-5-15-39-35(37-46-18-19-47-37)33(26-8-3-12-30(42)22-26)27-9-4-13-31(43)23-27/h1-4,6-13,16-23,32-35H,5,14-15H2,(H,44,45)(H,46,47).
What are the key properties of CID 57137516?
CID 57137516 has a molecular weight of 630.31 g/mol, XLogP of 8.77, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57137516 is sourced from PubChem (CID 57137516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).