CID 88515189

C25H23BCl2N2 — CID 88515189

IUPAC—
SMILESCc1cccc(C)c1Cc1ncc[nH]1.[B]C(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C13H9BCl2.C12H14N2/c14-13(9-3-1-5-11(15)7-9)10-4-2-6-12(16)8-10;1-9-4-3-5-10(2)11(9)8-12-13-6-7-14-12/h1-8,13H;3-7H,8H2,1-2H3,(H,13,14)
InChIKeyYUELWSPSEKMHGB-UHFFFAOYSA-N
MW433.19 g/mol
LogP6.87
Rot. Bonds4

About CID 88515189

CID 88515189 (PubChem CID 88515189) has the molecular formula C25H23BCl2N2 and a molecular weight of 433.19 g/mol.

Molecular Properties

Compound NameCID 88515189
PubChem CID88515189
Molecular FormulaC25H23BCl2N2
Molecular Weight433.19 g/mol
Exact Mass432.13
IUPAC Name—
SMILESCc1cccc(C)c1Cc1ncc[nH]1.[B]C(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C13H9BCl2.C12H14N2/c14-13(9-3-1-5-11(15)7-9)10-4-2-6-12(16)8-10;1-9-4-3-5-10(2)11(9)8-12-13-6-7-14-12/h1-8,13H;3-7H,8H2,1-2H3,(H,13,14)
InChIKeyYUELWSPSEKMHGB-UHFFFAOYSA-N
XLogP6.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.19
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(E)-1-(3-chlorophenyl)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-en-1-ol
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N-[1-(3-chlorophenyl)-2-(1H-imidazol-2-yl)ethyl]propan-1-amine
CID 43498055
2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole
CID 70637613
2-[2-bromo-2-(3,5-dichlorophenyl)ethyl]-1H-imidazole
CID 61096584
2-[(2-ethyl-3,6-difluorophenyl)methyl]-1H-imidazole
CID 58951903
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1H-imidazole;N-(1-phenylethyl)-1H-imidazol-2-amine;N-(1-phenylpropyl)-1H-imidazol-2-amine
CID 159668663
2-[(3,5-dimethylphenyl)methyl]-1H-imidazole
CID 174788270
CID 88515139
CID 88515139
7-chloro-3-(1H-imidazol-2-ylmethyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridine
CID 70072239
acetonitrile;2-benzyl-1H-imidazole
CID 23033706

Frequently Asked Questions

What is the IUPAC name of CID 88515189?
The IUPAC name of CID 88515189 (CID 88515189) is not available.
What is the SMILES notation for CID 88515189?
The canonical SMILES for CID 88515189 is Cc1cccc(C)c1Cc1ncc[nH]1.[B]C(c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of CID 88515189?
The InChIKey is YUELWSPSEKMHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BCl2.C12H14N2/c14-13(9-3-1-5-11(15)7-9)10-4-2-6-12(16)8-10;1-9-4-3-5-10(2)11(9)8-12-13-6-7-14-12/h1-8,13H;3-7H,8H2,1-2H3,(H,13,14).
What are the key properties of CID 88515189?
CID 88515189 has a molecular weight of 433.19 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88515189 is sourced from PubChem (CID 88515189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).