(4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate

C70H46F52N6O6 — CID 59775762

IUPAC(4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(Nc2nc(Nc3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)nc(Nc3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C70H46F52N6O6/c71-47(72,51(79,80)55(87,88)59(95,96)63(103,104)67(111,112)113)22-4-26-130-39-20-16-36(30-41(39)132-28-6-24-49(75,76)53(83,84)57(91,92)61(99,100)65(107,108)69(117,118)119)124-45-126-44(123-35-14-10-34(11-15-35)43(129)134-38-18-12-33(13-19-38)32-8-2-1-3-9-32)127-46(128-45)125-37-17-21-40(131-27-5-23-48(73,74)52(81,82)56(89,90)60(97,98)64(105,106)68(114,115)116)42(31-37)133-29-7-25-50(77,78)54(85,86)58(93,94)62(101,102)66(109,110)70(120,121)122/h1-3,8-21,30-31H,4-7,22-29H2,(H3,123,124,125,126,127,128)
InChIKeyYVXMYQLIJYQZHN-UHFFFAOYSA-N
MW2055.07 g/mol
LogP27.58
Rot. Bonds45

About (4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate

(4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 59775762) has the molecular formula C70H46F52N6O6 and a molecular weight of 2055.07 g/mol. Its IUPAC name is (4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID59775762
Molecular FormulaC70H46F52N6O6
Molecular Weight2055.07 g/mol
Exact Mass2054.26
IUPAC Name(4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(Nc2nc(Nc3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)nc(Nc3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C70H46F52N6O6/c71-47(72,51(79,80)55(87,88)59(95,96)63(103,104)67(111,112)113)22-4-26-130-39-20-16-36(30-41(39)132-28-6-24-49(75,76)53(83,84)57(91,92)61(99,100)65(107,108)69(117,118)119)124-45-126-44(123-35-14-10-34(11-15-35)43(129)134-38-18-12-33(13-19-38)32-8-2-1-3-9-32)127-46(128-45)125-37-17-21-40(131-27-5-23-48(73,74)52(81,82)56(89,90)60(97,98)64(105,106)68(114,115)116)42(31-37)133-29-7-25-50(77,78)54(85,86)58(93,94)62(101,102)66(109,110)70(120,121)122/h1-3,8-21,30-31H,4-7,22-29H2,(H3,123,124,125,126,127,128)
InChIKeyYVXMYQLIJYQZHN-UHFFFAOYSA-N
XLogP27.58
TPSA137.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds45
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002055.07
LogP ≤ 527.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate 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-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of (4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 59775762) is (4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for (4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for (4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate is O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(Nc2nc(Nc3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)nc(Nc3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)n2)cc1.
What is the InChIKey of (4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is YVXMYQLIJYQZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46F52N6O6/c71-47(72,51(79,80)55(87,88)59(95,96)63(103,104)67(111,112)113)22-4-26-130-39-20-16-36(30-41(39)132-28-6-24-49(75,76)53(83,84)57(91,92)61(99,100)65(107,108)69(117,118)119)124-45-126-44(123-35-14-10-34(11-15-35)43(129)134-38-18-12-33(13-19-38)32-8-2-1-3-9-32)127-46(128-45)125-37-17-21-40(131-27-5-23-48(73,74)52(81,82)56(89,90)60(97,98)64(105,106)68(114,115)116)42(31-37)133-29-7-25-50(77,78)54(85,86)58(93,94)62(101,102)66(109,110)70(120,121)122/h1-3,8-21,30-31H,4-7,22-29H2,(H3,123,124,125,126,127,128).
What are the key properties of (4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
(4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 2055.07 g/mol, XLogP of 27.58, 45 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 59775762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).