CID 57413432

C18H25BP — CID 57413432

IUPAC—
SMILESCP(C(C)(C)C)C1(Cc2ccccc2)C=CCC=C1.[B]
InChIInChI=1S/C18H25P.B/c1-17(2,3)19(4)18(13-9-6-10-14-18)15-16-11-7-5-8-12-16;/h5,7-14H,6,15H2,1-4H3;
InChIKeyBLHJHJVYZWSHDZ-UHFFFAOYSA-N
MW283.18 g/mol
LogP5.01
Rot. Bonds3

About CID 57413432

CID 57413432 (PubChem CID 57413432) has the molecular formula C18H25BP and a molecular weight of 283.18 g/mol.

Molecular Properties

Compound NameCID 57413432
PubChem CID57413432
Molecular FormulaC18H25BP
Molecular Weight283.18 g/mol
Exact Mass283.18
IUPAC Name—
SMILESCP(C(C)(C)C)C1(Cc2ccccc2)C=CCC=C1.[B]
InChIInChI=1S/C18H25P.B/c1-17(2,3)19(4)18(13-9-6-10-14-18)15-16-11-7-5-8-12-16;/h5,7-14H,6,15H2,1-4H3;
InChIKeyBLHJHJVYZWSHDZ-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.18
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57413432?
The IUPAC name of CID 57413432 (CID 57413432) is not available.
What is the SMILES notation for CID 57413432?
The canonical SMILES for CID 57413432 is CP(C(C)(C)C)C1(Cc2ccccc2)C=CCC=C1.[B].
What is the InChIKey of CID 57413432?
The InChIKey is BLHJHJVYZWSHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25P.B/c1-17(2,3)19(4)18(13-9-6-10-14-18)15-16-11-7-5-8-12-16;/h5,7-14H,6,15H2,1-4H3;.
What are the key properties of CID 57413432?
CID 57413432 has a molecular weight of 283.18 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57413432 is sourced from PubChem (CID 57413432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).