CID 139112856

C20H36B3N2P2 — CID 139112856

IUPAC—
SMILES[B-][P+](CN1[B]N(C[P+]([B-])(C(C)C)C(C)C)c2ccccc21)(C(C)C)C(C)C
InChIInChI=1S/C20H36B3N2P2/c1-15(2)26(21,16(3)4)13-24-19-11-9-10-12-20(19)25(23-24)14-27(22,17(5)6)18(7)8/h9-12,15-18H,13-14H2,1-8H3
InChIKeyFBJMQLLCEYQZON-UHFFFAOYSA-N
MW398.91 g/mol
LogP5.60
Rot. Bonds8

About CID 139112856

CID 139112856 (PubChem CID 139112856) has the molecular formula C20H36B3N2P2 and a molecular weight of 398.91 g/mol.

Molecular Properties

Compound NameCID 139112856
PubChem CID139112856
Molecular FormulaC20H36B3N2P2
Molecular Weight398.91 g/mol
Exact Mass399.26
IUPAC Name—
SMILES[B-][P+](CN1[B]N(C[P+]([B-])(C(C)C)C(C)C)c2ccccc21)(C(C)C)C(C)C
InChIInChI=1S/C20H36B3N2P2/c1-15(2)26(21,16(3)4)13-24-19-11-9-10-12-20(19)25(23-24)14-27(22,17(5)6)18(7)8/h9-12,15-18H,13-14H2,1-8H3
InChIKeyFBJMQLLCEYQZON-UHFFFAOYSA-N
XLogP5.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139112856?
The IUPAC name of CID 139112856 (CID 139112856) is not available.
What is the SMILES notation for CID 139112856?
The canonical SMILES for CID 139112856 is [B-][P+](CN1[B]N(C[P+]([B-])(C(C)C)C(C)C)c2ccccc21)(C(C)C)C(C)C.
What is the InChIKey of CID 139112856?
The InChIKey is FBJMQLLCEYQZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36B3N2P2/c1-15(2)26(21,16(3)4)13-24-19-11-9-10-12-20(19)25(23-24)14-27(22,17(5)6)18(7)8/h9-12,15-18H,13-14H2,1-8H3.
What are the key properties of CID 139112856?
CID 139112856 has a molecular weight of 398.91 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139112856 is sourced from PubChem (CID 139112856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).