4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline

C54H44F6N6O2S2 — CID 135351644

IUPAC4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline
SMILESCc1sc(-c2ccc(N)cc2)cc1C1=C(c2cc(-c3ccc(N4CN(c5ccc(Oc6ccc(N)cc6)cc5)CN(c5ccc(Oc6ccc(N)cc6)cc5)C4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C54H44F6N6O2S2/c1-32-46(27-48(69-32)34-3-7-36(61)8-4-34)50-51(53(57,58)54(59,60)52(50,55)56)47-28-49(70-33(47)2)35-5-13-39(14-6-35)64-29-65(40-15-23-44(24-16-40)67-42-19-9-37(62)10-20-42)31-66(30-64)41-17-25-45(26-18-41)68-43-21-11-38(63)12-22-43/h3-28H,29-31,61-63H2,1-2H3
InChIKeyKNWGCZAYTJNGLX-UHFFFAOYSA-N
MW987.11 g/mol
LogP14.63
Rot. Bonds11

About 4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline

4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline (PubChem CID 135351644) has the molecular formula C54H44F6N6O2S2 and a molecular weight of 987.11 g/mol. Its IUPAC name is 4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline
PubChem CID135351644
Molecular FormulaC54H44F6N6O2S2
Molecular Weight987.11 g/mol
Exact Mass986.29
IUPAC Name4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline
SMILESCc1sc(-c2ccc(N)cc2)cc1C1=C(c2cc(-c3ccc(N4CN(c5ccc(Oc6ccc(N)cc6)cc5)CN(c5ccc(Oc6ccc(N)cc6)cc5)C4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C54H44F6N6O2S2/c1-32-46(27-48(69-32)34-3-7-36(61)8-4-34)50-51(53(57,58)54(59,60)52(50,55)56)47-28-49(70-33(47)2)35-5-13-39(14-6-35)64-29-65(40-15-23-44(24-16-40)67-42-19-9-37(62)10-20-42)31-66(30-64)41-17-25-45(26-18-41)68-43-21-11-38(63)12-22-43/h3-28H,29-31,61-63H2,1-2H3
InChIKeyKNWGCZAYTJNGLX-UHFFFAOYSA-N
XLogP14.63
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.11
LogP ≤ 514.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline with MolForge

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Related Compounds

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
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
4-[14-[4-[3,5-Bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]aniline
CID 135351642
[N-[[4-(4-aminophenoxy)-N-[[4-(4-aminophenoxy)anilino]methyl]anilino]methyl]-4-[4-[2-[5-(4-aminophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]anilino]methanol
CID 135351656
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
4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxy-N-(4-methoxyphenyl)anilino)-2-methylthiophen-3-yl]cyclopenten-1-yl]-N,N-bis(4-methoxyphenyl)-5-methylthiophen-2-amine
CID 101964291
4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline
CID 102085950
5-[5-[N-(4-methoxyphenyl)-4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]anilino]thiophen-2-yl]-N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)thiophen-2-amine
CID 58058466
4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline
CID 90057957
4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline
CID 90057960
4-[4-[2,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-3-yl]-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 102236067
4-[5-[4-(4-cyclohexa-1,5-dien-1-yloxy-N-(4-phenoxyphenyl)anilino)phenyl]-4-methylthiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline
CID 145665674

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline?
The IUPAC name of 4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline (CID 135351644) is 4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline.
What is the SMILES notation for 4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline?
The canonical SMILES for 4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline is Cc1sc(-c2ccc(N)cc2)cc1C1=C(c2cc(-c3ccc(N4CN(c5ccc(Oc6ccc(N)cc6)cc5)CN(c5ccc(Oc6ccc(N)cc6)cc5)C4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline?
The InChIKey is KNWGCZAYTJNGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44F6N6O2S2/c1-32-46(27-48(69-32)34-3-7-36(61)8-4-34)50-51(53(57,58)54(59,60)52(50,55)56)47-28-49(70-33(47)2)35-5-13-39(14-6-35)64-29-65(40-15-23-44(24-16-40)67-42-19-9-37(62)10-20-42)31-66(30-64)41-17-25-45(26-18-41)68-43-21-11-38(63)12-22-43/h3-28H,29-31,61-63H2,1-2H3.
What are the key properties of 4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline?
4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline has a molecular weight of 987.11 g/mol, XLogP of 14.63, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[5-[4-[3,5-bis[4-(4-aminophenoxy)phenyl]-1,3,5-triazinan-1-yl]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]aniline is sourced from PubChem (CID 135351644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).