CID 140798387

C19H22BrN3OSi — CID 140798387

IUPAC—
SMILESCC(C)(C)[Si]OC(C)(C)c1cccc(-n2ncc3ccc(Br)cc32)n1
InChIInChI=1S/C19H22BrN3OSi/c1-18(2,3)25-24-19(4,5)16-7-6-8-17(22-16)23-15-11-14(20)10-9-13(15)12-21-23/h6-12H,1-5H3
InChIKeyPKNIQSJBPHQTFU-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.27
Rot. Bonds4

About CID 140798387

CID 140798387 (PubChem CID 140798387) has the molecular formula C19H22BrN3OSi and a molecular weight of 416.40 g/mol.

Molecular Properties

Compound NameCID 140798387
PubChem CID140798387
Molecular FormulaC19H22BrN3OSi
Molecular Weight416.40 g/mol
Exact Mass415.07
IUPAC Name—
SMILESCC(C)(C)[Si]OC(C)(C)c1cccc(-n2ncc3ccc(Br)cc32)n1
InChIInChI=1S/C19H22BrN3OSi/c1-18(2,3)25-24-19(4,5)16-7-6-8-17(22-16)23-15-11-14(20)10-9-13(15)12-21-23/h6-12H,1-5H3
InChIKeyPKNIQSJBPHQTFU-UHFFFAOYSA-N
XLogP5.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.27
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 140798387?
The IUPAC name of CID 140798387 (CID 140798387) is not available.
What is the SMILES notation for CID 140798387?
The canonical SMILES for CID 140798387 is CC(C)(C)[Si]OC(C)(C)c1cccc(-n2ncc3ccc(Br)cc32)n1.
What is the InChIKey of CID 140798387?
The InChIKey is PKNIQSJBPHQTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3OSi/c1-18(2,3)25-24-19(4,5)16-7-6-8-17(22-16)23-15-11-14(20)10-9-13(15)12-21-23/h6-12H,1-5H3.
What are the key properties of CID 140798387?
CID 140798387 has a molecular weight of 416.40 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140798387 is sourced from PubChem (CID 140798387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).