CID 136617320

C18H16BN5 — CID 136617320

IUPAC—
SMILES[B]C1=C(c2ccccc2)N/C(=N/Cc2cccnc2)C2=NCCN21
InChIInChI=1S/C18H16BN5/c19-16-15(14-6-2-1-3-7-14)23-17(18-21-9-10-24(16)18)22-12-13-5-4-8-20-11-13/h1-8,11H,9-10,12H2,(H,22,23)
InChIKeyBGDMFEOBSSCSIU-UHFFFAOYSA-N
MW313.17 g/mol
LogP1.79
Rot. Bonds3

About CID 136617320

CID 136617320 (PubChem CID 136617320) has the molecular formula C18H16BN5 and a molecular weight of 313.17 g/mol.

Molecular Properties

Compound NameCID 136617320
PubChem CID136617320
Molecular FormulaC18H16BN5
Molecular Weight313.17 g/mol
Exact Mass313.15
IUPAC Name—
SMILES[B]C1=C(c2ccccc2)N/C(=N/Cc2cccnc2)C2=NCCN21
InChIInChI=1S/C18H16BN5/c19-16-15(14-6-2-1-3-7-14)23-17(18-21-9-10-24(16)18)22-12-13-5-4-8-20-11-13/h1-8,11H,9-10,12H2,(H,22,23)
InChIKeyBGDMFEOBSSCSIU-UHFFFAOYSA-N
XLogP1.79
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 136617320 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-phenyl-4,5-dihydroimidazol-1-yl)pyridine
CID 71659870
N-benzyl-3-pyridin-3-yl-5,7-dihydroimidazo[1,2-b]pyrazol-6-imine
CID 140905429
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 95718209
3-[[2-(chloromethyl)-4,5-dihydroimidazol-1-yl]methyl]pyridine
CID 68917390
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111326488
4-phenyl-2-(pyridin-3-ylmethyl)phthalazin-1-one
CID 166185401
pyridin-3-ylmethyldiazene
CID 54345031
(3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134045017
3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine
CID 169005256
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346
2-(8-phenyl-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)-1-pyridin-3-ylethanone
CID 91586453

Frequently Asked Questions

What is the IUPAC name of CID 136617320?
The IUPAC name of CID 136617320 (CID 136617320) is not available.
What is the SMILES notation for CID 136617320?
The canonical SMILES for CID 136617320 is [B]C1=C(c2ccccc2)N/C(=N/Cc2cccnc2)C2=NCCN21.
What is the InChIKey of CID 136617320?
The InChIKey is BGDMFEOBSSCSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BN5/c19-16-15(14-6-2-1-3-7-14)23-17(18-21-9-10-24(16)18)22-12-13-5-4-8-20-11-13/h1-8,11H,9-10,12H2,(H,22,23).
What are the key properties of CID 136617320?
CID 136617320 has a molecular weight of 313.17 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136617320 is sourced from PubChem (CID 136617320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).