4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol

C30H31BF2N2O — CID 134146317

IUPAC4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol
SMILESCCC1=C(C)C2=C(c3ccccc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O)cc1
InChIInChI=1S/C30H31BF2N2O/c1-6-25-19(3)29-28(23-11-9-8-10-12-23)30-20(4)26(7-2)27(18-15-22-13-16-24(36)17-14-22)35(30)31(32,33)34(29)21(25)5/h8-18,36H,6-7H2,1-5H3/b18-15+
InChIKeyQXOPIPWTFIRRQL-OBGWFSINSA-N
MW484.40 g/mol
LogP7.28
Rot. Bonds5

About 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol

4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol (PubChem CID 134146317) has the molecular formula C30H31BF2N2O and a molecular weight of 484.40 g/mol. Its IUPAC name is 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol.

Molecular Properties

Compound Name4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol
PubChem CID134146317
Molecular FormulaC30H31BF2N2O
Molecular Weight484.40 g/mol
Exact Mass484.25
IUPAC Name4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol
SMILESCCC1=C(C)C2=C(c3ccccc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O)cc1
InChIInChI=1S/C30H31BF2N2O/c1-6-25-19(3)29-28(23-11-9-8-10-12-23)30-20(4)26(7-2)27(18-15-22-13-16-24(36)17-14-22)35(30)31(32,33)34(29)21(25)5/h8-18,36H,6-7H2,1-5H3/b18-15+
InChIKeyQXOPIPWTFIRRQL-OBGWFSINSA-N
XLogP7.28
TPSA28.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol?
The IUPAC name of 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol (CID 134146317) is 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol.
What is the SMILES notation for 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol?
The canonical SMILES for 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol is CCC1=C(C)C2=C(c3ccccc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol?
The InChIKey is QXOPIPWTFIRRQL-OBGWFSINSA-N. The full InChI is InChI=1S/C30H31BF2N2O/c1-6-25-19(3)29-28(23-11-9-8-10-12-23)30-20(4)26(7-2)27(18-15-22-13-16-24(36)17-14-22)35(30)31(32,33)34(29)21(25)5/h8-18,36H,6-7H2,1-5H3/b18-15+.
What are the key properties of 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol?
4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol has a molecular weight of 484.40 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,10,12-trimethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol is sourced from PubChem (CID 134146317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).