CID 156801572

C18H22BN3O — CID 156801572

IUPAC—
SMILES[B]CC1(CNc2ccc(Nc3cccc(C)n3)cc2C)COC1
InChIInChI=1S/C18H22BN3O/c1-13-8-15(22-17-5-3-4-14(2)21-17)6-7-16(13)20-10-18(9-19)11-23-12-18/h3-8,20H,9-12H2,1-2H3,(H,21,22)
InChIKeyVQTCBIQYSVDQOD-UHFFFAOYSA-N
MW307.21 g/mol
LogP3.46
Rot. Bonds6

About CID 156801572

CID 156801572 (PubChem CID 156801572) has the molecular formula C18H22BN3O and a molecular weight of 307.21 g/mol.

Molecular Properties

Compound NameCID 156801572
PubChem CID156801572
Molecular FormulaC18H22BN3O
Molecular Weight307.21 g/mol
Exact Mass307.19
IUPAC Name—
SMILES[B]CC1(CNc2ccc(Nc3cccc(C)n3)cc2C)COC1
InChIInChI=1S/C18H22BN3O/c1-13-8-15(22-17-5-3-4-14(2)21-17)6-7-16(13)20-10-18(9-19)11-23-12-18/h3-8,20H,9-12H2,1-2H3,(H,21,22)
InChIKeyVQTCBIQYSVDQOD-UHFFFAOYSA-N
XLogP3.46
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156801572?
The IUPAC name of CID 156801572 (CID 156801572) is not available.
What is the SMILES notation for CID 156801572?
The canonical SMILES for CID 156801572 is [B]CC1(CNc2ccc(Nc3cccc(C)n3)cc2C)COC1.
What is the InChIKey of CID 156801572?
The InChIKey is VQTCBIQYSVDQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BN3O/c1-13-8-15(22-17-5-3-4-14(2)21-17)6-7-16(13)20-10-18(9-19)11-23-12-18/h3-8,20H,9-12H2,1-2H3,(H,21,22).
What are the key properties of CID 156801572?
CID 156801572 has a molecular weight of 307.21 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156801572 is sourced from PubChem (CID 156801572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).