CID 146690194

C25H34B2O4 — CID 146690194

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)Cc1cc([B]OC(C)(C)C(C)(C)O)ccc1-2
InChIInChI=1S/C25H34B2O4/c1-22(2,28)24(5,6)30-26-18-9-11-20-16(14-18)13-17-15-19(10-12-21(17)20)27-31-25(7,8)23(3,4)29/h9-12,14-15,28-29H,13H2,1-8H3
InChIKeyHRGIBXVCODHSKY-UHFFFAOYSA-N
MW420.17 g/mol
LogP2.88
Rot. Bonds8

About CID 146690194

CID 146690194 (PubChem CID 146690194) has the molecular formula C25H34B2O4 and a molecular weight of 420.17 g/mol.

Molecular Properties

Compound NameCID 146690194
PubChem CID146690194
Molecular FormulaC25H34B2O4
Molecular Weight420.17 g/mol
Exact Mass420.26
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)Cc1cc([B]OC(C)(C)C(C)(C)O)ccc1-2
InChIInChI=1S/C25H34B2O4/c1-22(2,28)24(5,6)30-26-18-9-11-20-16(14-18)13-17-15-19(10-12-21(17)20)27-31-25(7,8)23(3,4)29/h9-12,14-15,28-29H,13H2,1-8H3
InChIKeyHRGIBXVCODHSKY-UHFFFAOYSA-N
XLogP2.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.17
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 146690194?
The IUPAC name of CID 146690194 (CID 146690194) is not available.
What is the SMILES notation for CID 146690194?
The canonical SMILES for CID 146690194 is CC(C)(O)C(C)(C)O[B]c1ccc2c(c1)Cc1cc([B]OC(C)(C)C(C)(C)O)ccc1-2.
What is the InChIKey of CID 146690194?
The InChIKey is HRGIBXVCODHSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34B2O4/c1-22(2,28)24(5,6)30-26-18-9-11-20-16(14-18)13-17-15-19(10-12-21(17)20)27-31-25(7,8)23(3,4)29/h9-12,14-15,28-29H,13H2,1-8H3.
What are the key properties of CID 146690194?
CID 146690194 has a molecular weight of 420.17 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146690194 is sourced from PubChem (CID 146690194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).