CID 163623058

C30H26BO4 — CID 163623058

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1ccc(-c3ccc4c(c3)oc3ccccc34)cc12
InChIInChI=1S/C30H26BO4/c1-29(2,32)30(3,4)35-31-20-11-13-23-24-15-18(10-14-26(24)34-28(23)17-20)19-9-12-22-21-7-5-6-8-25(21)33-27(22)16-19/h5-17,32H,1-4H3
InChIKeyLGSYTZSKFMWDLR-UHFFFAOYSA-N
MW461.35 g/mol
LogP6.96
Rot. Bonds5

About CID 163623058

CID 163623058 (PubChem CID 163623058) has the molecular formula C30H26BO4 and a molecular weight of 461.35 g/mol.

Molecular Properties

Compound NameCID 163623058
PubChem CID163623058
Molecular FormulaC30H26BO4
Molecular Weight461.35 g/mol
Exact Mass461.19
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1ccc(-c3ccc4c(c3)oc3ccccc34)cc12
InChIInChI=1S/C30H26BO4/c1-29(2,32)30(3,4)35-31-20-11-13-23-24-15-18(10-14-26(24)34-28(23)17-20)19-9-12-22-21-7-5-6-8-25(21)33-27(22)16-19/h5-17,32H,1-4H3
InChIKeyLGSYTZSKFMWDLR-UHFFFAOYSA-N
XLogP6.96
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 163623058?
The IUPAC name of CID 163623058 (CID 163623058) is not available.
What is the SMILES notation for CID 163623058?
The canonical SMILES for CID 163623058 is CC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1ccc(-c3ccc4c(c3)oc3ccccc34)cc12.
What is the InChIKey of CID 163623058?
The InChIKey is LGSYTZSKFMWDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BO4/c1-29(2,32)30(3,4)35-31-20-11-13-23-24-15-18(10-14-26(24)34-28(23)17-20)19-9-12-22-21-7-5-6-8-25(21)33-27(22)16-19/h5-17,32H,1-4H3.
What are the key properties of CID 163623058?
CID 163623058 has a molecular weight of 461.35 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163623058 is sourced from PubChem (CID 163623058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).