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

C31H29BF2N2O3S3 — CID 139182621

IUPAC2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-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)sc1[S@](=O)c1ccc(C)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C31H29BF2N2O3S3/c1-18-7-11-24(12-8-18)41(37)31-26(17-27(40-31)42(38,39)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/t41-/m1/s1
InChIKeyPVLVJFRLGFOUIR-VQJSHJPSSA-N
MW622.59 g/mol
LogP7.21
Rot. Bonds5

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

2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139182621) has the molecular formula C31H29BF2N2O3S3 and a molecular weight of 622.59 g/mol. Its IUPAC name is 2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139182621
Molecular FormulaC31H29BF2N2O3S3
Molecular Weight622.59 g/mol
Exact Mass622.14
IUPAC Name2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-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)sc1[S@](=O)c1ccc(C)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C31H29BF2N2O3S3/c1-18-7-11-24(12-8-18)41(37)31-26(17-27(40-31)42(38,39)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/t41-/m1/s1
InChIKeyPVLVJFRLGFOUIR-VQJSHJPSSA-N
XLogP7.21
TPSA59.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139182621) is 2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-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 2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-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)sc1[S@](=O)c1ccc(C)cc1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is PVLVJFRLGFOUIR-VQJSHJPSSA-N. The full InChI is InChI=1S/C31H29BF2N2O3S3/c1-18-7-11-24(12-8-18)41(37)31-26(17-27(40-31)42(38,39)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/t41-/m1/s1.
What are the key properties of 2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 622.59 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,6,10,12-tetramethyl-8-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonylthiophen-3-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139182621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).