8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C31H29BF2N2O4S3 — CID 139182622

IUPAC8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1cc(S(=O)(=O)c3ccc(C)cc3)sc1S(=O)(=O)c1ccc(C)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C31H29BF2N2O4S3/c1-18-7-11-24(12-8-18)42(37,38)27-17-26(31(41-27)43(39,40)25-13-9-19(2)10-14-25)28-29-20(3)15-22(5)35(29)32(33,34)36-23(6)16-21(4)30(28)36/h7-17H,1-6H3
InChIKeyLTHRPKZJDRKLHV-UHFFFAOYSA-N
MW638.59 g/mol
LogP6.88
Rot. Bonds5

About 8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139182622) has the molecular formula C31H29BF2N2O4S3 and a molecular weight of 638.59 g/mol. Its IUPAC name is 8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139182622
Molecular FormulaC31H29BF2N2O4S3
Molecular Weight638.59 g/mol
Exact Mass638.14
IUPAC Name8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1cc(S(=O)(=O)c3ccc(C)cc3)sc1S(=O)(=O)c1ccc(C)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C31H29BF2N2O4S3/c1-18-7-11-24(12-8-18)42(37,38)27-17-26(31(41-27)43(39,40)25-13-9-19(2)10-14-25)28-29-20(3)15-22(5)35(29)32(33,34)36-23(6)16-21(4)30(28)36/h7-17H,1-6H3
InChIKeyLTHRPKZJDRKLHV-UHFFFAOYSA-N
XLogP6.88
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.59
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139182622) is 8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=CC(C)=[N+]2C1=C(c1cc(S(=O)(=O)c3ccc(C)cc3)sc1S(=O)(=O)c1ccc(C)cc1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is LTHRPKZJDRKLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BF2N2O4S3/c1-18-7-11-24(12-8-18)42(37,38)27-17-26(31(41-27)43(39,40)25-13-9-19(2)10-14-25)28-29-20(3)15-22(5)35(29)32(33,34)36-23(6)16-21(4)30(28)36/h7-17H,1-6H3.
What are the key properties of 8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 638.59 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,5-bis-(4-methylphenyl)sulfonylthiophen-3-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139182622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).