CID 158748587

C20H21B15N — CID 158748587

IUPAC—
SMILESCCCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.[B][B]B(B([B])[B])C(B([B])[B])(B([B])[B])B([B])[B]
InChIInChI=1S/C19H21N.CB15/c1-3-4-15(2)13-16-5-9-18(10-6-16)19-11-7-17(14-20)8-12-19;2-11-15(16(9)10)1(12(3)4,13(5)6)14(7)8/h5-12,15H,3-4,13H2,1-2H3;
InChIKeyCHMZSYBSHZNKKA-UHFFFAOYSA-N
MW437.58 g/mol
LogP-0.29
Rot. Bonds11

About CID 158748587

CID 158748587 (PubChem CID 158748587) has the molecular formula C20H21B15N and a molecular weight of 437.58 g/mol.

Molecular Properties

Compound NameCID 158748587
PubChem CID158748587
Molecular FormulaC20H21B15N
Molecular Weight437.58 g/mol
Exact Mass440.31
IUPAC Name—
SMILESCCCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.[B][B]B(B([B])[B])C(B([B])[B])(B([B])[B])B([B])[B]
InChIInChI=1S/C19H21N.CB15/c1-3-4-15(2)13-16-5-9-18(10-6-16)19-11-7-17(14-20)8-12-19;2-11-15(16(9)10)1(12(3)4,13(5)6)14(7)8/h5-12,15H,3-4,13H2,1-2H3;
InChIKeyCHMZSYBSHZNKKA-UHFFFAOYSA-N
XLogP-0.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 5-0.29
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

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Frequently Asked Questions

What is the IUPAC name of CID 158748587?
The IUPAC name of CID 158748587 (CID 158748587) is not available.
What is the SMILES notation for CID 158748587?
The canonical SMILES for CID 158748587 is CCCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.[B][B]B(B([B])[B])C(B([B])[B])(B([B])[B])B([B])[B].
What is the InChIKey of CID 158748587?
The InChIKey is CHMZSYBSHZNKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N.CB15/c1-3-4-15(2)13-16-5-9-18(10-6-16)19-11-7-17(14-20)8-12-19;2-11-15(16(9)10)1(12(3)4,13(5)6)14(7)8/h5-12,15H,3-4,13H2,1-2H3;.
What are the key properties of CID 158748587?
CID 158748587 has a molecular weight of 437.58 g/mol, XLogP of -0.29, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158748587 is sourced from PubChem (CID 158748587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).