CID 138975414

C36H47B2N12SeU — CID 138975414

IUPAC—
SMILESCc1cc(C)n(B(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(B(n2nc(C)cc2C)n2nc(C)cc2C)n1.[Se]c1ccccc1.[U]
InChIInChI=1S/2C15H21BN6.C6H5Se.U/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;7-6-4-2-1-3-5-6;/h2*7-9H,1-6H3;1-5H;
InChIKeyQMNRIWLWNOUFFR-UHFFFAOYSA-N
MW986.47 g/mol
LogP4.59
Rot. Bonds6

About CID 138975414

CID 138975414 (PubChem CID 138975414) has the molecular formula C36H47B2N12SeU and a molecular weight of 986.47 g/mol.

Molecular Properties

Compound NameCID 138975414
PubChem CID138975414
Molecular FormulaC36H47B2N12SeU
Molecular Weight986.47 g/mol
Exact Mass987.39
IUPAC Name—
SMILESCc1cc(C)n(B(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(B(n2nc(C)cc2C)n2nc(C)cc2C)n1.[Se]c1ccccc1.[U]
InChIInChI=1S/2C15H21BN6.C6H5Se.U/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;7-6-4-2-1-3-5-6;/h2*7-9H,1-6H3;1-5H;
InChIKeyQMNRIWLWNOUFFR-UHFFFAOYSA-N
XLogP4.59
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 138975414?
The IUPAC name of CID 138975414 (CID 138975414) is not available.
What is the SMILES notation for CID 138975414?
The canonical SMILES for CID 138975414 is Cc1cc(C)n(B(n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n(B(n2nc(C)cc2C)n2nc(C)cc2C)n1.[Se]c1ccccc1.[U].
What is the InChIKey of CID 138975414?
The InChIKey is QMNRIWLWNOUFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21BN6.C6H5Se.U/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;7-6-4-2-1-3-5-6;/h2*7-9H,1-6H3;1-5H;.
What are the key properties of CID 138975414?
CID 138975414 has a molecular weight of 986.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138975414 is sourced from PubChem (CID 138975414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).