CID 161272912

C35H37BN2Si — CID 161272912

IUPAC—
SMILESCCC=CC(C)[SiH2]C(c1ccccc1)(c1ccccc1)n1ccnc1.[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2Si.C13H11B/c1-3-4-11-19(2)25-22(24-17-16-23-18-24,20-12-7-5-8-13-20)21-14-9-6-10-15-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-19H,3,25H2,1-2H3;1-10,13H
InChIKeyVQWIRUNVBFTNEJ-UHFFFAOYSA-N
MW524.59 g/mol
LogP7.52
Rot. Bonds9

About CID 161272912

CID 161272912 (PubChem CID 161272912) has the molecular formula C35H37BN2Si and a molecular weight of 524.59 g/mol.

Molecular Properties

Compound NameCID 161272912
PubChem CID161272912
Molecular FormulaC35H37BN2Si
Molecular Weight524.59 g/mol
Exact Mass524.28
IUPAC Name—
SMILESCCC=CC(C)[SiH2]C(c1ccccc1)(c1ccccc1)n1ccnc1.[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N2Si.C13H11B/c1-3-4-11-19(2)25-22(24-17-16-23-18-24,20-12-7-5-8-13-20)21-14-9-6-10-15-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-19H,3,25H2,1-2H3;1-10,13H
InChIKeyVQWIRUNVBFTNEJ-UHFFFAOYSA-N
XLogP7.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161272912?
The IUPAC name of CID 161272912 (CID 161272912) is not available.
What is the SMILES notation for CID 161272912?
The canonical SMILES for CID 161272912 is CCC=CC(C)[SiH2]C(c1ccccc1)(c1ccccc1)n1ccnc1.[B]C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 161272912?
The InChIKey is VQWIRUNVBFTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2Si.C13H11B/c1-3-4-11-19(2)25-22(24-17-16-23-18-24,20-12-7-5-8-13-20)21-14-9-6-10-15-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-19H,3,25H2,1-2H3;1-10,13H.
What are the key properties of CID 161272912?
CID 161272912 has a molecular weight of 524.59 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161272912 is sourced from PubChem (CID 161272912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).