12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate

C26H16BNO4 — CID 102187872

IUPAC12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate
SMILESO=C(OB1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1)c1ccccn1
InChIInChI=1S/C26H16BNO4/c29-26(21-11-5-6-16-28-21)32-27-30-22-14-12-17-7-1-3-9-19(17)24(22)25-20-10-4-2-8-18(20)13-15-23(25)31-27/h1-16H
InChIKeyUOWSFGBQUCSSAG-UHFFFAOYSA-N
MW417.23 g/mol
LogP5.67
Rot. Bonds2

About 12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate

12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate (PubChem CID 102187872) has the molecular formula C26H16BNO4 and a molecular weight of 417.23 g/mol. Its IUPAC name is 12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate.

Molecular Properties

Compound Name12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate
PubChem CID102187872
Molecular FormulaC26H16BNO4
Molecular Weight417.23 g/mol
Exact Mass417.12
IUPAC Name12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate
SMILESO=C(OB1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1)c1ccccn1
InChIInChI=1S/C26H16BNO4/c29-26(21-11-5-6-16-28-21)32-27-30-22-14-12-17-7-1-3-9-19(17)24(22)25-20-10-4-2-8-18(20)13-15-23(25)31-27/h1-16H
InChIKeyUOWSFGBQUCSSAG-UHFFFAOYSA-N
XLogP5.67
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.23
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate?
The IUPAC name of 12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate (CID 102187872) is 12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate.
What is the SMILES notation for 12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate?
The canonical SMILES for 12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate is O=C(OB1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1)c1ccccn1.
What is the InChIKey of 12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate?
The InChIKey is UOWSFGBQUCSSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BNO4/c29-26(21-11-5-6-16-28-21)32-27-30-22-14-12-17-7-1-3-9-19(17)24(22)25-20-10-4-2-8-18(20)13-15-23(25)31-27/h1-16H.
What are the key properties of 12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate?
12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate has a molecular weight of 417.23 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dioxa-13-borapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl pyridine-2-carboxylate is sourced from PubChem (CID 102187872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).