4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid

C38H37BF2N4O2 — CID 102142006

IUPAC4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid
SMILESCC1=CC(/C=C/c2ccc(N(C)C)cc2)=[N+]2C1=C(c1ccc(C(=O)O)cc1)c1c(C)cc(/C=C/c3ccc(N(C)C)cc3)n1[B-]2(F)F
InChIInChI=1S/C38H37BF2N4O2/c1-25-23-33(21-11-27-7-17-31(18-8-27)42(3)4)44-36(25)35(29-13-15-30(16-14-29)38(46)47)37-26(2)24-34(45(37)39(44,40)41)22-12-28-9-19-32(20-10-28)43(5)6/h7-24H,1-6H3,(H,46,47)/b21-11+,22-12+
InChIKeyJELMJVVRQVPIAM-XHQRYOPUSA-N
MW630.55 g/mol
LogP7.92
Rot. Bonds8

About 4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid

4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid (PubChem CID 102142006) has the molecular formula C38H37BF2N4O2 and a molecular weight of 630.55 g/mol. Its IUPAC name is 4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid
PubChem CID102142006
Molecular FormulaC38H37BF2N4O2
Molecular Weight630.55 g/mol
Exact Mass630.30
IUPAC Name4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid
SMILESCC1=CC(/C=C/c2ccc(N(C)C)cc2)=[N+]2C1=C(c1ccc(C(=O)O)cc1)c1c(C)cc(/C=C/c3ccc(N(C)C)cc3)n1[B-]2(F)F
InChIInChI=1S/C38H37BF2N4O2/c1-25-23-33(21-11-27-7-17-31(18-8-27)42(3)4)44-36(25)35(29-13-15-30(16-14-29)38(46)47)37-26(2)24-34(45(37)39(44,40)41)22-12-28-9-19-32(20-10-28)43(5)6/h7-24H,1-6H3,(H,46,47)/b21-11+,22-12+
InChIKeyJELMJVVRQVPIAM-XHQRYOPUSA-N
XLogP7.92
TPSA51.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 57.92
H-Bond Donors ≤ 51
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'}

Analyze 4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid?
The IUPAC name of 4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid (CID 102142006) is 4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid.
What is the SMILES notation for 4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid?
The canonical SMILES for 4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid is CC1=CC(/C=C/c2ccc(N(C)C)cc2)=[N+]2C1=C(c1ccc(C(=O)O)cc1)c1c(C)cc(/C=C/c3ccc(N(C)C)cc3)n1[B-]2(F)F.
What is the InChIKey of 4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid?
The InChIKey is JELMJVVRQVPIAM-XHQRYOPUSA-N. The full InChI is InChI=1S/C38H37BF2N4O2/c1-25-23-33(21-11-27-7-17-31(18-8-27)42(3)4)44-36(25)35(29-13-15-30(16-14-29)38(46)47)37-26(2)24-34(45(37)39(44,40)41)22-12-28-9-19-32(20-10-28)43(5)6/h7-24H,1-6H3,(H,46,47)/b21-11+,22-12+.
What are the key properties of 4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid?
4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid has a molecular weight of 630.55 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid is sourced from PubChem (CID 102142006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).