CID 163639190

C30H28BO3 — CID 163639190

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1c(-c3ccccc3)cc(-c3ccccc3)cc12
InChIInChI=1S/C30H28BO3/c1-29(2,32)30(3,4)34-31-23-15-16-24-26-18-22(20-11-7-5-8-12-20)17-25(21-13-9-6-10-14-21)28(26)33-27(24)19-23/h5-19,32H,1-4H3
InChIKeyRQBVVXNPJGLOTR-UHFFFAOYSA-N
MW447.36 g/mol
LogP6.73
Rot. Bonds6

About CID 163639190

CID 163639190 (PubChem CID 163639190) has the molecular formula C30H28BO3 and a molecular weight of 447.36 g/mol.

Molecular Properties

Compound NameCID 163639190
PubChem CID163639190
Molecular FormulaC30H28BO3
Molecular Weight447.36 g/mol
Exact Mass447.21
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1c(-c3ccccc3)cc(-c3ccccc3)cc12
InChIInChI=1S/C30H28BO3/c1-29(2,32)30(3,4)34-31-23-15-16-24-26-18-22(20-11-7-5-8-12-20)17-25(21-13-9-6-10-14-21)28(26)33-27(24)19-23/h5-19,32H,1-4H3
InChIKeyRQBVVXNPJGLOTR-UHFFFAOYSA-N
XLogP6.73
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 163639190?
The IUPAC name of CID 163639190 (CID 163639190) is not available.
What is the SMILES notation for CID 163639190?
The canonical SMILES for CID 163639190 is CC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1c(-c3ccccc3)cc(-c3ccccc3)cc12.
What is the InChIKey of CID 163639190?
The InChIKey is RQBVVXNPJGLOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BO3/c1-29(2,32)30(3,4)34-31-23-15-16-24-26-18-22(20-11-7-5-8-12-20)17-25(21-13-9-6-10-14-21)28(26)33-27(24)19-23/h5-19,32H,1-4H3.
What are the key properties of CID 163639190?
CID 163639190 has a molecular weight of 447.36 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163639190 is sourced from PubChem (CID 163639190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).