CID 160958346

C36H28BO4 — CID 160958346

IUPAC—
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5cc6c(cc5c3O2)OCC6)-c2ccccc2C4(C)O)cc1.[B]
InChIInChI=1S/C36H28O4.B/c1-35(37)30-11-7-6-10-26(30)32-28-20-22-17-19-39-31(22)21-29(28)34-27(33(32)35)16-18-36(40-34,23-8-4-3-5-9-23)24-12-14-25(38-2)15-13-24;/h3-16,18,20-21,37H,17,19H2,1-2H3;
InChIKeyGDORCQSRXYAFIS-UHFFFAOYSA-N
MW535.43 g/mol
LogP6.99
Rot. Bonds3

About CID 160958346

CID 160958346 (PubChem CID 160958346) has the molecular formula C36H28BO4 and a molecular weight of 535.43 g/mol.

Molecular Properties

Compound NameCID 160958346
PubChem CID160958346
Molecular FormulaC36H28BO4
Molecular Weight535.43 g/mol
Exact Mass535.21
IUPAC Name—
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5cc6c(cc5c3O2)OCC6)-c2ccccc2C4(C)O)cc1.[B]
InChIInChI=1S/C36H28O4.B/c1-35(37)30-11-7-6-10-26(30)32-28-20-22-17-19-39-31(22)21-29(28)34-27(33(32)35)16-18-36(40-34,23-8-4-3-5-9-23)24-12-14-25(38-2)15-13-24;/h3-16,18,20-21,37H,17,19H2,1-2H3;
InChIKeyGDORCQSRXYAFIS-UHFFFAOYSA-N
XLogP6.99
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 56.99
H-Bond Donors ≤ 51
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 160958346?
The IUPAC name of CID 160958346 (CID 160958346) is not available.
What is the SMILES notation for CID 160958346?
The canonical SMILES for CID 160958346 is COc1ccc(C2(c3ccccc3)C=Cc3c4c(c5cc6c(cc5c3O2)OCC6)-c2ccccc2C4(C)O)cc1.[B].
What is the InChIKey of CID 160958346?
The InChIKey is GDORCQSRXYAFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O4.B/c1-35(37)30-11-7-6-10-26(30)32-28-20-22-17-19-39-31(22)21-29(28)34-27(33(32)35)16-18-36(40-34,23-8-4-3-5-9-23)24-12-14-25(38-2)15-13-24;/h3-16,18,20-21,37H,17,19H2,1-2H3;.
What are the key properties of CID 160958346?
CID 160958346 has a molecular weight of 535.43 g/mol, XLogP of 6.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160958346 is sourced from PubChem (CID 160958346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).