CID 174074982

C28H24BO3 — CID 174074982

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1c2cccc3c2c(c2oc4ccccc4c12)-c1ccccc1-3
InChIInChI=1S/C28H24BO3/c1-27(2,30)28(3,4)32-29-25-20-14-9-13-17-16-10-5-6-11-18(16)23(22(17)20)26-24(25)19-12-7-8-15-21(19)31-26/h5-15,30H,1-4H3
InChIKeyKRJOYDBXUNQDDI-UHFFFAOYSA-N
MW419.31 g/mol
LogP6.20
Rot. Bonds4

About CID 174074982

CID 174074982 (PubChem CID 174074982) has the molecular formula C28H24BO3 and a molecular weight of 419.31 g/mol.

Molecular Properties

Compound NameCID 174074982
PubChem CID174074982
Molecular FormulaC28H24BO3
Molecular Weight419.31 g/mol
Exact Mass419.18
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1c2cccc3c2c(c2oc4ccccc4c12)-c1ccccc1-3
InChIInChI=1S/C28H24BO3/c1-27(2,30)28(3,4)32-29-25-20-14-9-13-17-16-10-5-6-11-18(16)23(22(17)20)26-24(25)19-12-7-8-15-21(19)31-26/h5-15,30H,1-4H3
InChIKeyKRJOYDBXUNQDDI-UHFFFAOYSA-N
XLogP6.20
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 174074982?
The IUPAC name of CID 174074982 (CID 174074982) is not available.
What is the SMILES notation for CID 174074982?
The canonical SMILES for CID 174074982 is CC(C)(O)C(C)(C)O[B]c1c2cccc3c2c(c2oc4ccccc4c12)-c1ccccc1-3.
What is the InChIKey of CID 174074982?
The InChIKey is KRJOYDBXUNQDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BO3/c1-27(2,30)28(3,4)32-29-25-20-14-9-13-17-16-10-5-6-11-18(16)23(22(17)20)26-24(25)19-12-7-8-15-21(19)31-26/h5-15,30H,1-4H3.
What are the key properties of CID 174074982?
CID 174074982 has a molecular weight of 419.31 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074982 is sourced from PubChem (CID 174074982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).