CID 171589033

C28H18BO3 — CID 171589033

IUPAC—
SMILESO[B]Oc1ccc(-c2c(-c3ccc4oc5ccccc5c4c3)ccc3ccccc23)cc1
InChIInChI=1S/C28H18BO3/c30-29-32-21-13-9-19(10-14-21)28-22-6-2-1-5-18(22)11-15-23(28)20-12-16-27-25(17-20)24-7-3-4-8-26(24)31-27/h1-17,30H
InChIKeyMFDWHLIYZDCCDN-UHFFFAOYSA-N
MW413.26 g/mol
LogP6.98
Rot. Bonds4

About CID 171589033

CID 171589033 (PubChem CID 171589033) has the molecular formula C28H18BO3 and a molecular weight of 413.26 g/mol.

Molecular Properties

Compound NameCID 171589033
PubChem CID171589033
Molecular FormulaC28H18BO3
Molecular Weight413.26 g/mol
Exact Mass413.13
IUPAC Name—
SMILESO[B]Oc1ccc(-c2c(-c3ccc4oc5ccccc5c4c3)ccc3ccccc23)cc1
InChIInChI=1S/C28H18BO3/c30-29-32-21-13-9-19(10-14-21)28-22-6-2-1-5-18(22)11-15-23(28)20-12-16-27-25(17-20)24-7-3-4-8-26(24)31-27/h1-17,30H
InChIKeyMFDWHLIYZDCCDN-UHFFFAOYSA-N
XLogP6.98
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 56.98
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of CID 171589033?
The IUPAC name of CID 171589033 (CID 171589033) is not available.
What is the SMILES notation for CID 171589033?
The canonical SMILES for CID 171589033 is O[B]Oc1ccc(-c2c(-c3ccc4oc5ccccc5c4c3)ccc3ccccc23)cc1.
What is the InChIKey of CID 171589033?
The InChIKey is MFDWHLIYZDCCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BO3/c30-29-32-21-13-9-19(10-14-21)28-22-6-2-1-5-18(22)11-15-23(28)20-12-16-27-25(17-20)24-7-3-4-8-26(24)31-27/h1-17,30H.
What are the key properties of CID 171589033?
CID 171589033 has a molecular weight of 413.26 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171589033 is sourced from PubChem (CID 171589033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).