CID 174075977

C₂₈H₂₂B₆O₂ — CID 174075977

About CID 174075977

CID 174075977 (PubChem CID 174075977) has the molecular formula C₂₈H₂₂B₆O₂ and a molecular weight of 455.35 g/mol.

Molecular Properties

• Compound Name: CID 174075977
• PubChem CID: 174075977
• Molecular Formula: C₂₈H₂₂B₆O₂
• Molecular Weight: 455.35 g/mol
• Exact Mass: 456.22
• IUPAC Name: —
• SMILES: [B]c1c([B])c([B])c(-c2ccc3cccc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3c2)c([B])c1[B]
• InChI: InChI=1S/C28H22B6O2/c1-27(2)28(3,4)36-34(35-27)18-9-5-8-16(13-18)19-10-6-7-15-11-12-17(14-20(15)19)21-22(29)24(31)26(33)25(32)23(21)30/h5-14H,1-4H3
• InChIKey: MYEVBLRZLJOKBG-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.35
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174075977?

The IUPAC name of CID 174075977 (CID 174075977) is not available.

What is the SMILES notation for CID 174075977?

The canonical SMILES for CID 174075977 is [B]c1c([B])c([B])c(-c2ccc3cccc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3c2)c([B])c1[B].

What is the InChIKey of CID 174075977?

The InChIKey is MYEVBLRZLJOKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22B6O2/c1-27(2)28(3,4)36-34(35-27)18-9-5-8-16(13-18)19-10-6-7-15-11-12-17(14-20(15)19)21-22(29)24(31)26(33)25(32)23(21)30/h5-14H,1-4H3.

What are the key properties of CID 174075977?

CID 174075977 has a molecular weight of 455.35 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174075977 is sourced from PubChem (CID 174075977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174075977 — identifiers, structure, computed properties (public domain)

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