CID 145082492

C37H40B2O4 — CID 145082492

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc([B]OC(C)(C)C(C)(C)O)ccc1-2
InChIInChI=1S/C37H40B2O4/c1-33(2,40)35(5,6)42-38-23-17-19-27-28-20-18-24(39-43-36(7,8)34(3,4)41)22-32(28)37(31(27)21-23)29-15-11-9-13-25(29)26-14-10-12-16-30(26)37/h9-22,40-41H,1-8H3
InChIKeyVTIVJDYYBYPHCH-UHFFFAOYSA-N
MW570.35 g/mol
LogP5.65
Rot. Bonds8

About CID 145082492

CID 145082492 (PubChem CID 145082492) has the molecular formula C37H40B2O4 and a molecular weight of 570.35 g/mol.

Molecular Properties

Compound NameCID 145082492
PubChem CID145082492
Molecular FormulaC37H40B2O4
Molecular Weight570.35 g/mol
Exact Mass570.31
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc([B]OC(C)(C)C(C)(C)O)ccc1-2
InChIInChI=1S/C37H40B2O4/c1-33(2,40)35(5,6)42-38-23-17-19-27-28-20-18-24(39-43-36(7,8)34(3,4)41)22-32(28)37(31(27)21-23)29-15-11-9-13-25(29)26-14-10-12-16-30(26)37/h9-22,40-41H,1-8H3
InChIKeyVTIVJDYYBYPHCH-UHFFFAOYSA-N
XLogP5.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.35
LogP ≤ 55.65
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 145082492?
The IUPAC name of CID 145082492 (CID 145082492) is not available.
What is the SMILES notation for CID 145082492?
The canonical SMILES for CID 145082492 is CC(C)(O)C(C)(C)O[B]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc([B]OC(C)(C)C(C)(C)O)ccc1-2.
What is the InChIKey of CID 145082492?
The InChIKey is VTIVJDYYBYPHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40B2O4/c1-33(2,40)35(5,6)42-38-23-17-19-27-28-20-18-24(39-43-36(7,8)34(3,4)41)22-32(28)37(31(27)21-23)29-15-11-9-13-25(29)26-14-10-12-16-30(26)37/h9-22,40-41H,1-8H3.
What are the key properties of CID 145082492?
CID 145082492 has a molecular weight of 570.35 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145082492 is sourced from PubChem (CID 145082492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).