CID 134972019

C30H28BO4 — CID 134972019

IUPAC—
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H]1O[B]O[C@@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28BO4/c1-32-29(23-15-7-3-8-16-23,24-17-9-4-10-18-24)27-28(35-31-34-27)30(33-2,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,27-28H,1-2H3/t27-,28-/m0/s1
InChIKeyIXCSOWYJSNSKPX-NSOVKSMOSA-N
MW463.36 g/mol
LogP5.49
Rot. Bonds8

About CID 134972019

CID 134972019 (PubChem CID 134972019) has the molecular formula C30H28BO4 and a molecular weight of 463.36 g/mol.

Molecular Properties

Compound NameCID 134972019
PubChem CID134972019
Molecular FormulaC30H28BO4
Molecular Weight463.36 g/mol
Exact Mass463.21
IUPAC Name—
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H]1O[B]O[C@@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28BO4/c1-32-29(23-15-7-3-8-16-23,24-17-9-4-10-18-24)27-28(35-31-34-27)30(33-2,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,27-28H,1-2H3/t27-,28-/m0/s1
InChIKeyIXCSOWYJSNSKPX-NSOVKSMOSA-N
XLogP5.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
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 134972019?
The IUPAC name of CID 134972019 (CID 134972019) is not available.
What is the SMILES notation for CID 134972019?
The canonical SMILES for CID 134972019 is COC(c1ccccc1)(c1ccccc1)[C@H]1O[B]O[C@@H]1C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 134972019?
The InChIKey is IXCSOWYJSNSKPX-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H28BO4/c1-32-29(23-15-7-3-8-16-23,24-17-9-4-10-18-24)27-28(35-31-34-27)30(33-2,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,27-28H,1-2H3/t27-,28-/m0/s1.
What are the key properties of CID 134972019?
CID 134972019 has a molecular weight of 463.36 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134972019 is sourced from PubChem (CID 134972019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).