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

C54H48BF6NO2S — CID 102292037

IUPAC4-[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-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(c5ccc(B(c6c(C)cc(C)cc6C)c6c(C)cc(C)cc6C)cc5)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)cc1
InChIInChI=1S/C54H48BF6NO2S/c1-31-26-33(3)50(34(4)27-31)55(51-35(5)28-32(2)29-36(51)6)40-14-10-39(11-15-40)48-49(53(58,59)54(60,61)52(48,56)57)46-30-47(65-37(46)7)38-12-16-41(17-13-38)62(42-18-22-44(63-8)23-19-42)43-20-24-45(64-9)25-21-43/h10-30H,1-9H3
InChIKeyHPPRIJHTVIZOEN-UHFFFAOYSA-N
MW899.85 g/mol
LogP13.41
Rot. Bonds11

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

4-[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 102292037) has the molecular formula C54H48BF6NO2S and a molecular weight of 899.85 g/mol. Its IUPAC name is 4-[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-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-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID102292037
Molecular FormulaC54H48BF6NO2S
Molecular Weight899.85 g/mol
Exact Mass899.34
IUPAC Name4-[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-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(c5ccc(B(c6c(C)cc(C)cc6C)c6c(C)cc(C)cc6C)cc5)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)cc1
InChIInChI=1S/C54H48BF6NO2S/c1-31-26-33(3)50(34(4)27-31)55(51-35(5)28-32(2)29-36(51)6)40-14-10-39(11-15-40)48-49(53(58,59)54(60,61)52(48,56)57)46-30-47(65-37(46)7)38-12-16-41(17-13-38)62(42-18-22-44(63-8)23-19-42)43-20-24-45(64-9)25-21-43/h10-30H,1-9H3
InChIKeyHPPRIJHTVIZOEN-UHFFFAOYSA-N
XLogP13.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.85
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[3-cyano-5-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[5-[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 89187724
4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline
CID 134463557
N,N-bis(4-propoxyphenyl)-4-[2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]-4,5-bis[4-[4-(3,3,3-trifluoropropoxy)-N-[4-(3,3,3-trifluoropropoxy)phenyl]anilino]phenyl]thiophen-3-yl]aniline
CID 134463566
4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline
CID 134467200
N,N-bis[4-(3,3,3-trifluoropropoxy)phenyl]-4-[2,4,5-tris[4-[4-(3,3,3-trifluoropropoxy)-N-[4-(3,3,3-trifluoropropoxy)phenyl]anilino]phenyl]thiophen-3-yl]aniline
CID 134467274
2,3,5,6-tetrafluoro-4-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenol
CID 141704101
4-[4-[(Z)-3-[5-[4-(4-chloro-N-(4-chlorophenyl)anilino)phenyl]-2-(4-methoxyphenyl)thiophen-3-yl]-1,4,4,5,5,6-hexafluorohex-2-en-2-yl]-5-(4-methoxyphenyl)thiophen-2-yl]-N,N-bis(4-chlorophenyl)aniline
CID 146357101
N-(4-butan-2-ylphenyl)-4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]aniline;4-butyl-N,N-bis[4-(5-methylthiophen-2-yl)phenyl]aniline;4-(4-hexyl-5-methylthiophen-2-yl)-N-[4-(4-hexyl-5-methylthiophen-2-yl)phenyl]-N-phenylaniline;N-(4-methoxyphenyl)-4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]aniline;4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]-N-phenylaniline;4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 159506969
2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane
CID 161437100
3-[4,10-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-4,4,4-trifluorobutan-2-one
CID 164005597
E,E-2,5-Bis(4-[bis(4-methoxyphenyl)amino]styryl)-3,4-di(n-butoxy)thiophene
CID 101585351
2,2',5,5'-tetrakis[N,N-di(4-methoxyphenyl)amino]-3,3'-bithiophene
CID 129823734

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-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-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline (CID 102292037) is 4-[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-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-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-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-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-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(c5ccc(B(c6c(C)cc(C)cc6C)c6c(C)cc(C)cc6C)cc5)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is HPPRIJHTVIZOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48BF6NO2S/c1-31-26-33(3)50(34(4)27-31)55(51-35(5)28-32(2)29-36(51)6)40-14-10-39(11-15-40)48-49(53(58,59)54(60,61)52(48,56)57)46-30-47(65-37(46)7)38-12-16-41(17-13-38)62(42-18-22-44(63-8)23-19-42)43-20-24-45(64-9)25-21-43/h10-30H,1-9H3.
What are the key properties of 4-[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
4-[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 899.85 g/mol, XLogP of 13.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 102292037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).