4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline

C59H52BF6NO2S2 — CID 62705195

IUPAC4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc(C4=C(c5cc(-c6ccc(B(c7c(C)cc(C)cc7C)c7c(C)cc(C)cc7C)cc6)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)cc1
InChIInChI=1S/C59H52BF6NO2S2/c1-33-27-35(3)55(36(4)28-33)60(56-37(5)29-34(2)30-38(56)6)43-15-11-41(12-16-43)51-31-49(39(7)70-51)53-54(58(63,64)59(65,66)57(53,61)62)50-32-52(71-40(50)8)42-13-17-44(18-14-42)67(45-19-23-47(68-9)24-20-45)46-21-25-48(69-10)26-22-46/h11-32H,1-10H3
InChIKeyHVKYDHCRBHCHTP-UHFFFAOYSA-N
MW996.00 g/mol
LogP15.44
Rot. Bonds12

About 4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline

4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 62705195) has the molecular formula C59H52BF6NO2S2 and a molecular weight of 996.00 g/mol. Its IUPAC name is 4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID62705195
Molecular FormulaC59H52BF6NO2S2
Molecular Weight996.00 g/mol
Exact Mass995.34
IUPAC Name4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc(C4=C(c5cc(-c6ccc(B(c7c(C)cc(C)cc7C)c7c(C)cc(C)cc7C)cc6)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)cc1
InChIInChI=1S/C59H52BF6NO2S2/c1-33-27-35(3)55(36(4)28-33)60(56-37(5)29-34(2)30-38(56)6)43-15-11-41(12-16-43)51-31-49(39(7)70-51)53-54(58(63,64)59(65,66)57(53,61)62)50-32-52(71-40(50)8)42-13-17-44(18-14-42)67(45-19-23-47(68-9)24-20-45)46-21-25-48(69-10)26-22-46/h11-32H,1-10H3
InChIKeyHVKYDHCRBHCHTP-UHFFFAOYSA-N
XLogP15.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.00
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline (CID 62705195) is 4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc(C4=C(c5cc(-c6ccc(B(c7c(C)cc(C)cc7C)c7c(C)cc(C)cc7C)cc6)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is HVKYDHCRBHCHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52BF6NO2S2/c1-33-27-35(3)55(36(4)28-33)60(56-37(5)29-34(2)30-38(56)6)43-15-11-41(12-16-43)51-31-49(39(7)70-51)53-54(58(63,64)59(65,66)57(53,61)62)50-32-52(71-40(50)8)42-13-17-44(18-14-42)67(45-19-23-47(68-9)24-20-45)46-21-25-48(69-10)26-22-46/h11-32H,1-10H3.
What are the key properties of 4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 996.00 g/mol, XLogP of 15.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[5-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 62705195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).