4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline

C38H36BF2N3O2S — CID 71696993

IUPAC4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(c5cccs5)=C(C)C3=C4C)cc2)cc1
InChIInChI=1S/C38H36BF2N3O2S/c1-23-35(26(4)43-37(23)25(3)38-24(2)36(34-9-8-22-47-34)27(5)44(38)39(43,40)41)28-10-12-29(13-11-28)42(30-14-18-32(45-6)19-15-30)31-16-20-33(46-7)21-17-31/h8-22H,1-7H3
InChIKeyAQWQPFUTISZRHA-UHFFFAOYSA-N
MW647.60 g/mol
LogP10.25
Rot. Bonds7

About 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline

4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 71696993) has the molecular formula C38H36BF2N3O2S and a molecular weight of 647.60 g/mol. Its IUPAC name is 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline
PubChem CID71696993
Molecular FormulaC38H36BF2N3O2S
Molecular Weight647.60 g/mol
Exact Mass647.26
IUPAC Name4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(c5cccs5)=C(C)C3=C4C)cc2)cc1
InChIInChI=1S/C38H36BF2N3O2S/c1-23-35(26(4)43-37(23)25(3)38-24(2)36(34-9-8-22-47-34)27(5)44(38)39(43,40)41)28-10-12-29(13-11-28)42(30-14-18-32(45-6)19-15-30)31-16-20-33(46-7)21-17-31/h8-22H,1-7H3
InChIKeyAQWQPFUTISZRHA-UHFFFAOYSA-N
XLogP10.25
TPSA29.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.60
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-ylpyrrole
CID 2727365
1-(4-Methoxyphenyl)-5-phenyl-2,3-bis(2-thienyl)pyrrole
CID 395531
2-[5-[5-(4-Fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 102462535
2,2-Difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139052966
difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane
CID 89433989
4-[2-(4-Ethoxyphenyl)ethenyl]-2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123268104
2,2-Difluoro-4-[2-(4-methoxyphenyl)ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123765292
2,2-Difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123851157
3,6-Dimethoxy-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole
CID 124174083
3-Methoxy-6-methyl-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole
CID 135209421
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 140657579
2,2-difluoro-4-[(E)-2-(4-methoxyphenyl)ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 140659132

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline (CID 71696993) is 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(c5cccs5)=C(C)C3=C4C)cc2)cc1.
What is the InChIKey of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is AQWQPFUTISZRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36BF2N3O2S/c1-23-35(26(4)43-37(23)25(3)38-24(2)36(34-9-8-22-47-34)27(5)44(38)39(43,40)41)28-10-12-29(13-11-28)42(30-14-18-32(45-6)19-15-30)31-16-20-33(46-7)21-17-31/h8-22H,1-7H3.
What are the key properties of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline?
4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 647.60 g/mol, XLogP of 10.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 71696993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).