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

C54H44F6N6O2S2 — CID 135351642

IUPAC4-[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
SMILESCC12SC(c3ccc(N)cc3)=CC1=C1C(=C3C=C(c4ccc(N5CN(c6ccc(Oc7ccc(N)cc7)cc6)CN(c6ccc(Oc7ccc(N)cc7)cc6)C5)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C54H44F6N6O2S2/c1-50-44(27-46(69-50)32-3-7-34(61)8-4-32)48-49(53(57,58)54(59,60)52(48,55)56)45-28-47(70-51(45,50)2)33-5-13-37(14-6-33)64-29-65(38-15-23-42(24-16-38)67-40-19-9-35(62)10-20-40)31-66(30-64)39-17-25-43(26-18-39)68-41-21-11-36(63)12-22-41/h3-28H,29-31,61-63H2,1-2H3
InChIKeyDMLMAYSMKGAJBN-UHFFFAOYSA-N
MW987.11 g/mol
LogP13.64
Rot. Bonds9

About 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

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 (PubChem CID 135351642) has the molecular formula C54H44F6N6O2S2 and a molecular weight of 987.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID135351642
Molecular FormulaC54H44F6N6O2S2
Molecular Weight987.11 g/mol
Exact Mass986.29
IUPAC Name4-[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
SMILESCC12SC(c3ccc(N)cc3)=CC1=C1C(=C3C=C(c4ccc(N5CN(c6ccc(Oc7ccc(N)cc7)cc6)CN(c6ccc(Oc7ccc(N)cc7)cc6)C5)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C54H44F6N6O2S2/c1-50-44(27-46(69-50)32-3-7-34(61)8-4-32)48-49(53(57,58)54(59,60)52(48,55)56)45-28-47(70-51(45,50)2)33-5-13-37(14-6-33)64-29-65(38-15-23-42(24-16-38)67-40-19-9-35(62)10-20-40)31-66(30-64)39-17-25-43(26-18-39)68-41-21-11-36(63)12-22-41/h3-28H,29-31,61-63H2,1-2H3
InChIKeyDMLMAYSMKGAJBN-UHFFFAOYSA-N
XLogP13.64
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.11
LogP ≤ 513.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12SC(c3ccc(N)cc3)=CC1=C1C(=C3C=C(c4ccc(N5CN(c6ccc(Oc7ccc(N)cc7)cc6)CN(c6ccc(Oc7ccc(N)cc7)cc6)C5)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 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?
The InChIKey is DMLMAYSMKGAJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44F6N6O2S2/c1-50-44(27-46(69-50)32-3-7-34(61)8-4-32)48-49(53(57,58)54(59,60)52(48,55)56)45-28-47(70-51(45,50)2)33-5-13-37(14-6-33)64-29-65(38-15-23-42(24-16-38)67-40-19-9-35(62)10-20-40)31-66(30-64)39-17-25-43(26-18-39)68-41-21-11-36(63)12-22-41/h3-28H,29-31,61-63H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 987.11 g/mol, XLogP of 13.64, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135351642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).