CID 6396046

C38H28SeSn — CID 6396046

IUPAC—
SMILES[Se]C12c3ccccc3C(c3ccccc31)c1ccccc12.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H13Se.3C6H5.Sn/c21-20-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)20)15-9-3-6-12-18(15)20;3*1-2-4-6-5-3-1;/h1-12,19H;3*1-5H;
InChIKeyWGZOEROCWVIKQP-UHFFFAOYSA-N
MW682.31 g/mol
LogP6.16
Rot. Bonds3

About CID 6396046

CID 6396046 (PubChem CID 6396046) has the molecular formula C38H28SeSn and a molecular weight of 682.31 g/mol.

Molecular Properties

Compound NameCID 6396046
PubChem CID6396046
Molecular FormulaC38H28SeSn
Molecular Weight682.31 g/mol
Exact Mass684.04
IUPAC Name—
SMILES[Se]C12c3ccccc3C(c3ccccc31)c1ccccc12.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H13Se.3C6H5.Sn/c21-20-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)20)15-9-3-6-12-18(15)20;3*1-2-4-6-5-3-1;/h1-12,19H;3*1-5H;
InChIKeyWGZOEROCWVIKQP-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.31
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 6396046?
The IUPAC name of CID 6396046 (CID 6396046) is not available.
What is the SMILES notation for CID 6396046?
The canonical SMILES for CID 6396046 is [Se]C12c3ccccc3C(c3ccccc31)c1ccccc12.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 6396046?
The InChIKey is WGZOEROCWVIKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Se.3C6H5.Sn/c21-20-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)20)15-9-3-6-12-18(15)20;3*1-2-4-6-5-3-1;/h1-12,19H;3*1-5H;.
What are the key properties of CID 6396046?
CID 6396046 has a molecular weight of 682.31 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6396046 is sourced from PubChem (CID 6396046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).