CID 139798030

C22H25BN2Sn — CID 139798030

IUPAC—
SMILESCN1[B]N(C)CC1.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C6H5.C4H10BN2.Sn/c3*1-2-4-6-5-3-1;1-6-3-4-7(2)5-6;/h3*1-5H;3-4H2,1-2H3;
InChIKeyDGKFMTHLENAAED-UHFFFAOYSA-N
MW446.98 g/mol
LogP1.60
Rot. Bonds3

About CID 139798030

CID 139798030 (PubChem CID 139798030) has the molecular formula C22H25BN2Sn and a molecular weight of 446.98 g/mol.

Molecular Properties

Compound NameCID 139798030
PubChem CID139798030
Molecular FormulaC22H25BN2Sn
Molecular Weight446.98 g/mol
Exact Mass448.11
IUPAC Name—
SMILESCN1[B]N(C)CC1.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C6H5.C4H10BN2.Sn/c3*1-2-4-6-5-3-1;1-6-3-4-7(2)5-6;/h3*1-5H;3-4H2,1-2H3;
InChIKeyDGKFMTHLENAAED-UHFFFAOYSA-N
XLogP1.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 51.60
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 139798030?
The IUPAC name of CID 139798030 (CID 139798030) is not available.
What is the SMILES notation for CID 139798030?
The canonical SMILES for CID 139798030 is CN1[B]N(C)CC1.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 139798030?
The InChIKey is DGKFMTHLENAAED-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H5.C4H10BN2.Sn/c3*1-2-4-6-5-3-1;1-6-3-4-7(2)5-6;/h3*1-5H;3-4H2,1-2H3;.
What are the key properties of CID 139798030?
CID 139798030 has a molecular weight of 446.98 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139798030 is sourced from PubChem (CID 139798030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).