CID 174042166

C28H15B3O2 — CID 174042166

IUPAC—
SMILES[B]c1c([B])c(O)c2c(-c3ccccc3)c3ccccc3c(-c3ccc4occc4c3)c2c1[B]
InChIInChI=1S/C28H15B3O2/c29-25-23-22(17-10-11-20-16(14-17)12-13-33-20)19-9-5-4-8-18(19)21(15-6-2-1-3-7-15)24(23)28(32)27(31)26(25)30/h1-14,32H
InChIKeyDLUAIFNAAVTYDL-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.16
Rot. Bonds2

About CID 174042166

CID 174042166 (PubChem CID 174042166) has the molecular formula C28H15B3O2 and a molecular weight of 415.86 g/mol.

Molecular Properties

Compound NameCID 174042166
PubChem CID174042166
Molecular FormulaC28H15B3O2
Molecular Weight415.86 g/mol
Exact Mass416.14
IUPAC Name—
SMILES[B]c1c([B])c(O)c2c(-c3ccccc3)c3ccccc3c(-c3ccc4occc4c3)c2c1[B]
InChIInChI=1S/C28H15B3O2/c29-25-23-22(17-10-11-20-16(14-17)12-13-33-20)19-9-5-4-8-18(19)21(15-6-2-1-3-7-15)24(23)28(32)27(31)26(25)30/h1-14,32H
InChIKeyDLUAIFNAAVTYDL-UHFFFAOYSA-N
XLogP4.16
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174042166?
The IUPAC name of CID 174042166 (CID 174042166) is not available.
What is the SMILES notation for CID 174042166?
The canonical SMILES for CID 174042166 is [B]c1c([B])c(O)c2c(-c3ccccc3)c3ccccc3c(-c3ccc4occc4c3)c2c1[B].
What is the InChIKey of CID 174042166?
The InChIKey is DLUAIFNAAVTYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15B3O2/c29-25-23-22(17-10-11-20-16(14-17)12-13-33-20)19-9-5-4-8-18(19)21(15-6-2-1-3-7-15)24(23)28(32)27(31)26(25)30/h1-14,32H.
What are the key properties of CID 174042166?
CID 174042166 has a molecular weight of 415.86 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174042166 is sourced from PubChem (CID 174042166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).