CID 158188300

C33H33BN2Si — CID 158188300

IUPAC—
SMILESCCC[SiH2]C(c1ccccc1)(c1ccccc1)n1ccnc1.[B]C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22N2Si.C14H11B/c1-2-15-22-19(21-14-13-20-16-21,17-9-5-3-6-10-17)18-11-7-4-8-12-18;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h3-14,16H,2,15,22H2,1H3;1-11H
InChIKeyLORHQGWSOYVMAR-UHFFFAOYSA-N
MW496.54 g/mol
LogP6.87
Rot. Bonds8

About CID 158188300

CID 158188300 (PubChem CID 158188300) has the molecular formula C33H33BN2Si and a molecular weight of 496.54 g/mol.

Molecular Properties

Compound NameCID 158188300
PubChem CID158188300
Molecular FormulaC33H33BN2Si
Molecular Weight496.54 g/mol
Exact Mass496.25
IUPAC Name—
SMILESCCC[SiH2]C(c1ccccc1)(c1ccccc1)n1ccnc1.[B]C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22N2Si.C14H11B/c1-2-15-22-19(21-14-13-20-16-21,17-9-5-3-6-10-17)18-11-7-4-8-12-18;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h3-14,16H,2,15,22H2,1H3;1-11H
InChIKeyLORHQGWSOYVMAR-UHFFFAOYSA-N
XLogP6.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 158188300?
The IUPAC name of CID 158188300 (CID 158188300) is not available.
What is the SMILES notation for CID 158188300?
The canonical SMILES for CID 158188300 is CCC[SiH2]C(c1ccccc1)(c1ccccc1)n1ccnc1.[B]C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 158188300?
The InChIKey is LORHQGWSOYVMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2Si.C14H11B/c1-2-15-22-19(21-14-13-20-16-21,17-9-5-3-6-10-17)18-11-7-4-8-12-18;15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h3-14,16H,2,15,22H2,1H3;1-11H.
What are the key properties of CID 158188300?
CID 158188300 has a molecular weight of 496.54 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158188300 is sourced from PubChem (CID 158188300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).