[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

C54H46F6N6O3S2 — CID 135351656

IUPAC[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
SMILESCc1sc(-c2ccc(N)cc2)cc1C1=C(c2cc(-c3ccc(N(CO)CN(CNc4ccc(Oc5ccc(N)cc5)cc4)c4ccc(Oc5ccc(N)cc5)cc4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C54H46F6N6O3S2/c1-32-46(27-48(70-32)34-3-7-36(61)8-4-34)50-51(53(57,58)54(59,60)52(50,55)56)47-28-49(71-33(47)2)35-5-15-41(16-6-35)66(31-67)30-65(40-17-25-45(26-18-40)69-43-21-11-38(63)12-22-43)29-64-39-13-23-44(24-14-39)68-42-19-9-37(62)10-20-42/h3-28,64,67H,29-31,61-63H2,1-2H3
InChIKeyDVHPOSGNWIZRIP-UHFFFAOYSA-N
MW1005.12 g/mol
LogP14.21
Rot. Bonds16

About [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

[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 (PubChem CID 135351656) has the molecular formula C54H46F6N6O3S2 and a molecular weight of 1005.12 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID135351656
Molecular FormulaC54H46F6N6O3S2
Molecular Weight1005.12 g/mol
Exact Mass1004.30
IUPAC Name[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
SMILESCc1sc(-c2ccc(N)cc2)cc1C1=C(c2cc(-c3ccc(N(CO)CN(CNc4ccc(Oc5ccc(N)cc5)cc4)c4ccc(Oc5ccc(N)cc5)cc4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C54H46F6N6O3S2/c1-32-46(27-48(70-32)34-3-7-36(61)8-4-34)50-51(53(57,58)54(59,60)52(50,55)56)47-28-49(71-33(47)2)35-5-15-41(16-6-35)66(31-67)30-65(40-17-25-45(26-18-40)69-43-21-11-38(63)12-22-43)29-64-39-13-23-44(24-14-39)68-42-19-9-37(62)10-20-42/h3-28,64,67H,29-31,61-63H2,1-2H3
InChIKeyDVHPOSGNWIZRIP-UHFFFAOYSA-N
XLogP14.21
TPSA135.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.12
LogP ≤ 514.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

CID 135351642
CID 135351642
CID 135351644
CID 135351644
CID 62705195
CID 62705195
CID 172134072
CID 172134072

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1sc(-c2ccc(N)cc2)cc1C1=C(c2cc(-c3ccc(N(CO)CN(CNc4ccc(Oc5ccc(N)cc5)cc4)c4ccc(Oc5ccc(N)cc5)cc4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of [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?
The InChIKey is DVHPOSGNWIZRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46F6N6O3S2/c1-32-46(27-48(70-32)34-3-7-36(61)8-4-34)50-51(53(57,58)54(59,60)52(50,55)56)47-28-49(71-33(47)2)35-5-15-41(16-6-35)66(31-67)30-65(40-17-25-45(26-18-40)69-43-21-11-38(63)12-22-43)29-64-39-13-23-44(24-14-39)68-42-19-9-37(62)10-20-42/h3-28,64,67H,29-31,61-63H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 1005.12 g/mol, XLogP of 14.21, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 135351656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).