diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate

C29H31BF2N2O4 — CID 164810473

IUPACdiethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate
SMILESCCOC(=O)C1=[N+]2C(=C(c3ccccc3)c3c4c(c(C(=O)OCC)n3[B-]2(F)F)CCCC4)C2=C1CCCC2
InChIInChI=1S/C29H31BF2N2O4/c1-3-37-28(35)26-21-16-10-8-14-19(21)24-23(18-12-6-5-7-13-18)25-20-15-9-11-17-22(20)27(29(36)38-4-2)34(25)30(31,32)33(24)26/h5-7,12-13H,3-4,8-11,14-17H2,1-2H3
InChIKeyVHUDGPNBVHMDNZ-UHFFFAOYSA-N
MW520.39 g/mol
LogP5.44
Rot. Bonds5

About diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate

diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate (PubChem CID 164810473) has the molecular formula C29H31BF2N2O4 and a molecular weight of 520.39 g/mol. Its IUPAC name is diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate.

Molecular Properties

Compound Namediethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate
PubChem CID164810473
Molecular FormulaC29H31BF2N2O4
Molecular Weight520.39 g/mol
Exact Mass520.23
IUPAC Namediethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate
SMILESCCOC(=O)C1=[N+]2C(=C(c3ccccc3)c3c4c(c(C(=O)OCC)n3[B-]2(F)F)CCCC4)C2=C1CCCC2
InChIInChI=1S/C29H31BF2N2O4/c1-3-37-28(35)26-21-16-10-8-14-19(21)24-23(18-12-6-5-7-13-18)25-20-15-9-11-17-22(20)27(29(36)38-4-2)34(25)30(31,32)33(24)26/h5-7,12-13H,3-4,8-11,14-17H2,1-2H3
InChIKeyVHUDGPNBVHMDNZ-UHFFFAOYSA-N
XLogP5.44
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate?
The IUPAC name of diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate (CID 164810473) is diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate.
What is the SMILES notation for diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate?
The canonical SMILES for diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate is CCOC(=O)C1=[N+]2C(=C(c3ccccc3)c3c4c(c(C(=O)OCC)n3[B-]2(F)F)CCCC4)C2=C1CCCC2.
What is the InChIKey of diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate?
The InChIKey is VHUDGPNBVHMDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BF2N2O4/c1-3-37-28(35)26-21-16-10-8-14-19(21)24-23(18-12-6-5-7-13-18)25-20-15-9-11-17-22(20)27(29(36)38-4-2)34(25)30(31,32)33(24)26/h5-7,12-13H,3-4,8-11,14-17H2,1-2H3.
What are the key properties of diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate?
diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate has a molecular weight of 520.39 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 12,12-difluoro-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene-10,14-dicarboxylate is sourced from PubChem (CID 164810473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).