CID 170722413

C16H4B5ClN2O — CID 170722413

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(Cl)nc3oc4ccccc4c23)c([B])c1[B]
InChIInChI=1S/C16H4B5ClN2O/c17-9-8(10(18)12(20)13(21)11(9)19)14-7-5-3-1-2-4-6(5)25-15(7)24-16(22)23-14/h1-4H
InChIKeyRBSPBKDKYIYXLT-UHFFFAOYSA-N
MW329.73 g/mol
LogP-1.33
Rot. Bonds1

About CID 170722413

CID 170722413 (PubChem CID 170722413) has the molecular formula C16H4B5ClN2O and a molecular weight of 329.73 g/mol.

Molecular Properties

Compound NameCID 170722413
PubChem CID170722413
Molecular FormulaC16H4B5ClN2O
Molecular Weight329.73 g/mol
Exact Mass330.05
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(Cl)nc3oc4ccccc4c23)c([B])c1[B]
InChIInChI=1S/C16H4B5ClN2O/c17-9-8(10(18)12(20)13(21)11(9)19)14-7-5-3-1-2-4-6(5)25-15(7)24-16(22)23-14/h1-4H
InChIKeyRBSPBKDKYIYXLT-UHFFFAOYSA-N
XLogP-1.33
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-chloro-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
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N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
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2-ethyl-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
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2-chloro-4-dibenzofuran-4-ylquinazoline
CID 89282885
2-chloro-4-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-naphthalen-2-yl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-pyridin-3-yl-[1]benzofuro[2,3-d]pyrimidine
CID 160802720
CID 174082898
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CID 164569148
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Frequently Asked Questions

What is the IUPAC name of CID 170722413?
The IUPAC name of CID 170722413 (CID 170722413) is not available.
What is the SMILES notation for CID 170722413?
The canonical SMILES for CID 170722413 is [B]c1c([B])c([B])c(-c2nc(Cl)nc3oc4ccccc4c23)c([B])c1[B].
What is the InChIKey of CID 170722413?
The InChIKey is RBSPBKDKYIYXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4B5ClN2O/c17-9-8(10(18)12(20)13(21)11(9)19)14-7-5-3-1-2-4-6(5)25-15(7)24-16(22)23-14/h1-4H.
What are the key properties of CID 170722413?
CID 170722413 has a molecular weight of 329.73 g/mol, XLogP of -1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170722413 is sourced from PubChem (CID 170722413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).