4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

C26H20BNO4 — CID 139173454

IUPAC4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESCOc1ccc(C2=C(c3ccccc3)c3cccc[n+]3[B-]3(O2)Oc2ccccc2O3)cc1
InChIInChI=1S/C26H20BNO4/c1-29-21-16-14-20(15-17-21)26-25(19-9-3-2-4-10-19)22-11-7-8-18-28(22)27(32-26)30-23-12-5-6-13-24(23)31-27/h2-18H,1H3
InChIKeyNLCFOTCAIDPQHL-UHFFFAOYSA-N
MW421.26 g/mol
LogP4.68
Rot. Bonds3

About 4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (PubChem CID 139173454) has the molecular formula C26H20BNO4 and a molecular weight of 421.26 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
PubChem CID139173454
Molecular FormulaC26H20BNO4
Molecular Weight421.26 g/mol
Exact Mass421.15
IUPAC Name4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESCOc1ccc(C2=C(c3ccccc3)c3cccc[n+]3[B-]3(O2)Oc2ccccc2O3)cc1
InChIInChI=1S/C26H20BNO4/c1-29-21-16-14-20(15-17-21)26-25(19-9-3-2-4-10-19)22-11-7-8-18-28(22)27(32-26)30-23-12-5-6-13-24(23)31-27/h2-18H,1H3
InChIKeyNLCFOTCAIDPQHL-UHFFFAOYSA-N
XLogP4.68
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The IUPAC name of 4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (CID 139173454) is 4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].
What is the SMILES notation for 4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The canonical SMILES for 4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is COc1ccc(C2=C(c3ccccc3)c3cccc[n+]3[B-]3(O2)Oc2ccccc2O3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The InChIKey is NLCFOTCAIDPQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BNO4/c1-29-21-16-14-20(15-17-21)26-25(19-9-3-2-4-10-19)22-11-7-8-18-28(22)27(32-26)30-23-12-5-6-13-24(23)31-27/h2-18H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] has a molecular weight of 421.26 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5-phenylspiro[3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is sourced from PubChem (CID 139173454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).