CID 89135043

C19H22BNO5P — CID 89135043

IUPAC—
SMILESCC(C)(P)C(C)(C)O[B]c1cc(Oc2cccc([N+](=O)[O-])c2)ccc1C=O
InChIInChI=1S/C19H22BNO5P/c1-18(2,19(3,4)27)26-20-17-11-16(9-8-13(17)12-22)25-15-7-5-6-14(10-15)21(23)24/h5-12H,27H2,1-4H3
InChIKeyAAXIXDYBLKWOEC-UHFFFAOYSA-N
MW386.17 g/mol
LogP3.89
Rot. Bonds8

About CID 89135043

CID 89135043 (PubChem CID 89135043) has the molecular formula C19H22BNO5P and a molecular weight of 386.17 g/mol.

Molecular Properties

Compound NameCID 89135043
PubChem CID89135043
Molecular FormulaC19H22BNO5P
Molecular Weight386.17 g/mol
Exact Mass386.13
IUPAC Name—
SMILESCC(C)(P)C(C)(C)O[B]c1cc(Oc2cccc([N+](=O)[O-])c2)ccc1C=O
InChIInChI=1S/C19H22BNO5P/c1-18(2,19(3,4)27)26-20-17-11-16(9-8-13(17)12-22)25-15-7-5-6-14(10-15)21(23)24/h5-12H,27H2,1-4H3
InChIKeyAAXIXDYBLKWOEC-UHFFFAOYSA-N
XLogP3.89
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89135043?
The IUPAC name of CID 89135043 (CID 89135043) is not available.
What is the SMILES notation for CID 89135043?
The canonical SMILES for CID 89135043 is CC(C)(P)C(C)(C)O[B]c1cc(Oc2cccc([N+](=O)[O-])c2)ccc1C=O.
What is the InChIKey of CID 89135043?
The InChIKey is AAXIXDYBLKWOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BNO5P/c1-18(2,19(3,4)27)26-20-17-11-16(9-8-13(17)12-22)25-15-7-5-6-14(10-15)21(23)24/h5-12H,27H2,1-4H3.
What are the key properties of CID 89135043?
CID 89135043 has a molecular weight of 386.17 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89135043 is sourced from PubChem (CID 89135043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).