CID 134904131

C19H28BNP — CID 134904131

IUPAC—
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1[B-](C#N)[P+](C)(C)c1ccccc1)C2(C)C
InChIInChI=1S/C19H28BNP/c1-14-17-11-15(19(17,2)3)12-18(14)20(13-21)22(4,5)16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-12H2,1-5H3/t14-,15+,17-,18-/m1/s1
InChIKeyUSMVLOLUYAKJEQ-CYGHRXIMSA-N
MW312.23 g/mol
LogP4.72
Rot. Bonds3

About CID 134904131

CID 134904131 (PubChem CID 134904131) has the molecular formula C19H28BNP and a molecular weight of 312.23 g/mol.

Molecular Properties

Compound NameCID 134904131
PubChem CID134904131
Molecular FormulaC19H28BNP
Molecular Weight312.23 g/mol
Exact Mass312.21
IUPAC Name—
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1[B-](C#N)[P+](C)(C)c1ccccc1)C2(C)C
InChIInChI=1S/C19H28BNP/c1-14-17-11-15(19(17,2)3)12-18(14)20(13-21)22(4,5)16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-12H2,1-5H3/t14-,15+,17-,18-/m1/s1
InChIKeyUSMVLOLUYAKJEQ-CYGHRXIMSA-N
XLogP4.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 134904131?
The IUPAC name of CID 134904131 (CID 134904131) is not available.
What is the SMILES notation for CID 134904131?
The canonical SMILES for CID 134904131 is C[C@@H]1[C@H]2C[C@@H](C[C@H]1[B-](C#N)[P+](C)(C)c1ccccc1)C2(C)C.
What is the InChIKey of CID 134904131?
The InChIKey is USMVLOLUYAKJEQ-CYGHRXIMSA-N. The full InChI is InChI=1S/C19H28BNP/c1-14-17-11-15(19(17,2)3)12-18(14)20(13-21)22(4,5)16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-12H2,1-5H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of CID 134904131?
CID 134904131 has a molecular weight of 312.23 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134904131 is sourced from PubChem (CID 134904131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).