2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile

C62H47F6N3O4 — CID 90192175

IUPAC2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile
SMILESCc1cccc(Oc2ccc(C(C)(C)c3cccc(C(C)(C)c4ccc(Oc5cccc(Oc6ccc(C(c7ccc(Oc8cccc(C)c8C#N)cc7)(C(F)(F)F)C(F)(F)F)cc6)c5C#N)cc4)c3)cc2)c1C#N
InChIInChI=1S/C62H47F6N3O4/c1-39-11-7-15-54(51(39)36-69)72-47-27-19-41(20-28-47)58(3,4)45-13-9-14-46(35-45)59(5,6)42-21-29-48(30-22-42)74-56-17-10-18-57(53(56)38-71)75-50-33-25-44(26-34-50)60(61(63,64)65,62(66,67)68)43-23-31-49(32-24-43)73-55-16-8-12-40(2)52(55)37-70/h7-35H,1-6H3
InChIKeyNBJPJOBBKQZZTI-UHFFFAOYSA-N
MW1012.06 g/mol
LogP17.15
Rot. Bonds14

About 2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile

2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 90192175) has the molecular formula C62H47F6N3O4 and a molecular weight of 1012.06 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile
PubChem CID90192175
Molecular FormulaC62H47F6N3O4
Molecular Weight1012.06 g/mol
Exact Mass1011.35
IUPAC Name2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile
SMILESCc1cccc(Oc2ccc(C(C)(C)c3cccc(C(C)(C)c4ccc(Oc5cccc(Oc6ccc(C(c7ccc(Oc8cccc(C)c8C#N)cc7)(C(F)(F)F)C(F)(F)F)cc6)c5C#N)cc4)c3)cc2)c1C#N
InChIInChI=1S/C62H47F6N3O4/c1-39-11-7-15-54(51(39)36-69)72-47-27-19-41(20-28-47)58(3,4)45-13-9-14-46(35-45)59(5,6)42-21-29-48(30-22-42)74-56-17-10-18-57(53(56)38-71)75-50-33-25-44(26-34-50)60(61(63,64)65,62(66,67)68)43-23-31-49(32-24-43)73-55-16-8-12-40(2)52(55)37-70/h7-35H,1-6H3
InChIKeyNBJPJOBBKQZZTI-UHFFFAOYSA-N
XLogP17.15
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.06
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile?
The IUPAC name of 2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile (CID 90192175) is 2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile.
What is the SMILES notation for 2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile?
The canonical SMILES for 2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile is Cc1cccc(Oc2ccc(C(C)(C)c3cccc(C(C)(C)c4ccc(Oc5cccc(Oc6ccc(C(c7ccc(Oc8cccc(C)c8C#N)cc7)(C(F)(F)F)C(F)(F)F)cc6)c5C#N)cc4)c3)cc2)c1C#N.
What is the InChIKey of 2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile?
The InChIKey is NBJPJOBBKQZZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47F6N3O4/c1-39-11-7-15-54(51(39)36-69)72-47-27-19-41(20-28-47)58(3,4)45-13-9-14-46(35-45)59(5,6)42-21-29-48(30-22-42)74-56-17-10-18-57(53(56)38-71)75-50-33-25-44(26-34-50)60(61(63,64)65,62(66,67)68)43-23-31-49(32-24-43)73-55-16-8-12-40(2)52(55)37-70/h7-35H,1-6H3.
What are the key properties of 2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile?
2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile has a molecular weight of 1012.06 g/mol, XLogP of 17.15, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[2-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 90192175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).