CID 157104743

C19H19B15NO — CID 157104743

IUPAC—
SMILESCCC(C)COc1ccc(-c2ccc(C#N)cc2)cc1.[B][B]B(B([B])[B])C(B([B])[B])(B([B])[B])B([B])[B]
InChIInChI=1S/C18H19NO.CB15/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16;2-11-15(16(9)10)1(12(3)4,13(5)6)14(7)8/h4-11,14H,3,13H2,1-2H3;
InChIKeyIOYCJGVOLZKLRR-UHFFFAOYSA-N
MW439.55 g/mol
LogP-0.85
Rot. Bonds11

About CID 157104743

CID 157104743 (PubChem CID 157104743) has the molecular formula C19H19B15NO and a molecular weight of 439.55 g/mol.

Molecular Properties

Compound NameCID 157104743
PubChem CID157104743
Molecular FormulaC19H19B15NO
Molecular Weight439.55 g/mol
Exact Mass442.29
IUPAC Name—
SMILESCCC(C)COc1ccc(-c2ccc(C#N)cc2)cc1.[B][B]B(B([B])[B])C(B([B])[B])(B([B])[B])B([B])[B]
InChIInChI=1S/C18H19NO.CB15/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16;2-11-15(16(9)10)1(12(3)4,13(5)6)14(7)8/h4-11,14H,3,13H2,1-2H3;
InChIKeyIOYCJGVOLZKLRR-UHFFFAOYSA-N
XLogP-0.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 158748587
CID 158748587
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate
CID 102025560
methane;4-[4-(2-methylbutyl)phenyl]benzonitrile
CID 169426211
4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-[(2S)-2-methylbutoxy]phenol
CID 1490310
[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
CID 59271093
[4-(2-methylbutoxy)phenyl]boronic acid
CID 62104576
2-chloro-4-(2-methylbutoxy)benzonitrile
CID 102674615
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
CID 129203224

Frequently Asked Questions

What is the IUPAC name of CID 157104743?
The IUPAC name of CID 157104743 (CID 157104743) is not available.
What is the SMILES notation for CID 157104743?
The canonical SMILES for CID 157104743 is CCC(C)COc1ccc(-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 157104743?
The InChIKey is IOYCJGVOLZKLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO.CB15/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16;2-11-15(16(9)10)1(12(3)4,13(5)6)14(7)8/h4-11,14H,3,13H2,1-2H3;.
What are the key properties of CID 157104743?
CID 157104743 has a molecular weight of 439.55 g/mol, XLogP of -0.85, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157104743 is sourced from PubChem (CID 157104743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).