CID 136753114

C16H12BN — CID 136753114

IUPAC—
SMILES[B]n1cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C16H12BN/c17-18-12-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-12H
InChIKeyHRIDMNTWORPUJH-UHFFFAOYSA-N
MW229.09 g/mol
LogP3.75
Rot. Bonds2

About CID 136753114

CID 136753114 (PubChem CID 136753114) has the molecular formula C16H12BN and a molecular weight of 229.09 g/mol.

Molecular Properties

Compound NameCID 136753114
PubChem CID136753114
Molecular FormulaC16H12BN
Molecular Weight229.09 g/mol
Exact Mass229.11
IUPAC Name—
SMILES[B]n1cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C16H12BN/c17-18-12-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-12H
InChIKeyHRIDMNTWORPUJH-UHFFFAOYSA-N
XLogP3.75
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.09
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene;tris(1,1'-biphenyl)
CID 162155747
4,9-diphenyl-2,11-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-3,5,7,9-tetraene
CID 72726005
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
1,3,5-triphenylbenzene
CID 158331433
1-methyl-5-phenylpyrrol-3-ol
CID 21290942
CID 162140615
CID 162140615
1,1'-biphenyl;hydrofluoride
CID 67516975
1,1'-biphenyl;mercury
CID 67099988
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
bis(1,1'-biphenyl);sulfane
CID 22247507
1,1'-biphenyl;hydroiodide
CID 66586334
1,1'-biphenyl;indigane
CID 174363765

Frequently Asked Questions

What is the IUPAC name of CID 136753114?
The IUPAC name of CID 136753114 (CID 136753114) is not available.
What is the SMILES notation for CID 136753114?
The canonical SMILES for CID 136753114 is [B]n1cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of CID 136753114?
The InChIKey is HRIDMNTWORPUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BN/c17-18-12-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-12H.
What are the key properties of CID 136753114?
CID 136753114 has a molecular weight of 229.09 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136753114 is sourced from PubChem (CID 136753114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).