3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile

C22H20BN3O2 — CID 145088993

IUPAC3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)O[B-]1(O2)N2C=CC=CC2=C(C#N)c2cccc[n+]21
InChIInChI=1S/C22H20BN3O2/c1-22(2,3)16-10-11-20-21(14-16)28-23(27-20)25-12-6-4-8-18(25)17(15-24)19-9-5-7-13-26(19)23/h4-14H,1-3H3
InChIKeyWWCGTRLNPJSSOR-UHFFFAOYSA-N
MW369.23 g/mol
LogP3.66
Rot. Bonds

About 3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile

3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile (PubChem CID 145088993) has the molecular formula C22H20BN3O2 and a molecular weight of 369.23 g/mol. Its IUPAC name is 3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile.

Molecular Properties

Compound Name3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile
PubChem CID145088993
Molecular FormulaC22H20BN3O2
Molecular Weight369.23 g/mol
Exact Mass369.16
IUPAC Name3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)O[B-]1(O2)N2C=CC=CC2=C(C#N)c2cccc[n+]21
InChIInChI=1S/C22H20BN3O2/c1-22(2,3)16-10-11-20-21(14-16)28-23(27-20)25-12-6-4-8-18(25)17(15-24)19-9-5-7-13-26(19)23/h4-14H,1-3H3
InChIKeyWWCGTRLNPJSSOR-UHFFFAOYSA-N
XLogP3.66
TPSA49.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile?
The IUPAC name of 3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile (CID 145088993) is 3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile.
What is the SMILES notation for 3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile?
The canonical SMILES for 3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile is CC(C)(C)c1ccc2c(c1)O[B-]1(O2)N2C=CC=CC2=C(C#N)c2cccc[n+]21.
What is the InChIKey of 3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile?
The InChIKey is WWCGTRLNPJSSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BN3O2/c1-22(2,3)16-10-11-20-21(14-16)28-23(27-20)25-12-6-4-8-18(25)17(15-24)19-9-5-7-13-26(19)23/h4-14H,1-3H3.
What are the key properties of 3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile?
3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile has a molecular weight of 369.23 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile is sourced from PubChem (CID 145088993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).