CID 123922644

C37H30BO3 — CID 123922644

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2c1oc1cc3c(cc12)-c1ccccc1C31c2ccccc2-c2ccccc21
InChIInChI=1S/C37H30BO3/c1-35(2,39)36(3,4)41-38-32-19-11-15-25-27-20-26-24-14-7-10-18-30(24)37(31(26)21-33(27)40-34(25)32)28-16-8-5-12-22(28)23-13-6-9-17-29(23)37/h5-21,39H,1-4H3
InChIKeyQBTCFIRKCAVSBU-UHFFFAOYSA-N
MW533.46 g/mol
LogP7.74
Rot. Bonds4

About CID 123922644

CID 123922644 (PubChem CID 123922644) has the molecular formula C37H30BO3 and a molecular weight of 533.46 g/mol.

Molecular Properties

Compound NameCID 123922644
PubChem CID123922644
Molecular FormulaC37H30BO3
Molecular Weight533.46 g/mol
Exact Mass533.23
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2c1oc1cc3c(cc12)-c1ccccc1C31c2ccccc2-c2ccccc21
InChIInChI=1S/C37H30BO3/c1-35(2,39)36(3,4)41-38-32-19-11-15-25-27-20-26-24-14-7-10-18-30(24)37(31(26)21-33(27)40-34(25)32)28-16-8-5-12-22(28)23-13-6-9-17-29(23)37/h5-21,39H,1-4H3
InChIKeyQBTCFIRKCAVSBU-UHFFFAOYSA-N
XLogP7.74
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 123922644?
The IUPAC name of CID 123922644 (CID 123922644) is not available.
What is the SMILES notation for CID 123922644?
The canonical SMILES for CID 123922644 is CC(C)(O)C(C)(C)O[B]c1cccc2c1oc1cc3c(cc12)-c1ccccc1C31c2ccccc2-c2ccccc21.
What is the InChIKey of CID 123922644?
The InChIKey is QBTCFIRKCAVSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30BO3/c1-35(2,39)36(3,4)41-38-32-19-11-15-25-27-20-26-24-14-7-10-18-30(24)37(31(26)21-33(27)40-34(25)32)28-16-8-5-12-22(28)23-13-6-9-17-29(23)37/h5-21,39H,1-4H3.
What are the key properties of CID 123922644?
CID 123922644 has a molecular weight of 533.46 g/mol, XLogP of 7.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123922644 is sourced from PubChem (CID 123922644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).