N,N-dimethyl-4-(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-yl)aniline

C27H23BN2O3 — CID 139173457

IUPACN,N-dimethyl-4-(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-yl)aniline
SMILESCN(C)c1ccc(C2=C(c3ccccc3)c3cccc[n+]3[B-]3(O2)Oc2ccccc2O3)cc1
InChIInChI=1S/C27H23BN2O3/c1-29(2)22-17-15-21(16-18-22)27-26(20-10-4-3-5-11-20)23-12-8-9-19-30(23)28(33-27)31-24-13-6-7-14-25(24)32-28/h3-19H,1-2H3
InChIKeyGONUKTDGOZOBDF-UHFFFAOYSA-N
MW434.30 g/mol
LogP4.74
Rot. Bonds3

About N,N-dimethyl-4-(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-yl)aniline

N,N-dimethyl-4-(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-yl)aniline (PubChem CID 139173457) has the molecular formula C27H23BN2O3 and a molecular weight of 434.30 g/mol. Its IUPAC name is N,N-dimethyl-4-(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-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(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-yl)aniline
PubChem CID139173457
Molecular FormulaC27H23BN2O3
Molecular Weight434.30 g/mol
Exact Mass434.18
IUPAC NameN,N-dimethyl-4-(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-yl)aniline
SMILESCN(C)c1ccc(C2=C(c3ccccc3)c3cccc[n+]3[B-]3(O2)Oc2ccccc2O3)cc1
InChIInChI=1S/C27H23BN2O3/c1-29(2)22-17-15-21(16-18-22)27-26(20-10-4-3-5-11-20)23-12-8-9-19-30(23)28(33-27)31-24-13-6-7-14-25(24)32-28/h3-19H,1-2H3
InChIKeyGONUKTDGOZOBDF-UHFFFAOYSA-N
XLogP4.74
TPSA34.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-(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-yl)aniline with MolForge

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Related Compounds

4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-diphenylaniline
CID 132564498
4-(4-Carbazol-9-ylphenyl)-2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 168338826
1-Methyl-4-(4'-dimethylaminophenyl)pyridinium triphenylcyanoborate
CID 129789873
dimethylaminophenyl BPh2
CID 139037550
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056882
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
4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
CID 139203180
N,N-diphenyl-4-(10b-phenyl-10bH-11-oxa-4b1l4,10a-diaza-10bl4-boracyclopenta[e]aceanthrylen-7-yl)aniline
CID 166642908
Spiro[8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,8'-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene]
CID 168342669
1-[3-(1,3,2-Benzodioxaborol-2-yl)-4-fluorophenyl]isoquinoline
CID 57702569
[4-(5-Heptyl-2-pyridinyl)phenoxy]boronic acid
CID 54441980
CID 57190387
CID 57190387

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(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-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(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-yl)aniline (CID 139173457) is N,N-dimethyl-4-(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-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(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-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(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-yl)aniline is CN(C)c1ccc(C2=C(c3ccccc3)c3cccc[n+]3[B-]3(O2)Oc2ccccc2O3)cc1.
What is the InChIKey of N,N-dimethyl-4-(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-yl)aniline?
The InChIKey is GONUKTDGOZOBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BN2O3/c1-29(2)22-17-15-21(16-18-22)27-26(20-10-4-3-5-11-20)23-12-8-9-19-30(23)28(33-27)31-24-13-6-7-14-25(24)32-28/h3-19H,1-2H3.
What are the key properties of N,N-dimethyl-4-(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-yl)aniline?
N,N-dimethyl-4-(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-yl)aniline has a molecular weight of 434.30 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(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-yl)aniline is sourced from PubChem (CID 139173457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).