2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile

C63H39F6N3O4 — CID 90192174

IUPAC2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
SMILESCc1cccc(Oc2ccc(C3(c4ccc(Oc5cccc(Oc6ccc(C(c7ccc(Oc8cccc(C)c8C#N)cc7)(C(F)(F)F)C(F)(F)F)cc6)c5C#N)cc4)c4ccccc4-c4ccccc43)cc2)c1C#N
InChIInChI=1S/C63H39F6N3O4/c1-39-10-7-16-56(51(39)36-70)73-45-28-20-41(21-29-45)60(54-14-5-3-12-49(54)50-13-4-6-15-55(50)60)42-22-30-46(31-23-42)75-58-18-9-19-59(53(58)38-72)76-48-34-26-44(27-35-48)61(62(64,65)66,63(67,68)69)43-24-32-47(33-25-43)74-57-17-8-11-40(2)52(57)37-71/h3-35H,1-2H3
InChIKeyQUHVGXSJWOQIPL-UHFFFAOYSA-N
MW1016.01 g/mol
LogP16.86
Rot. Bonds12

About 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile

2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 90192174) has the molecular formula C63H39F6N3O4 and a molecular weight of 1016.01 g/mol. Its IUPAC name is 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
PubChem CID90192174
Molecular FormulaC63H39F6N3O4
Molecular Weight1016.01 g/mol
Exact Mass1015.28
IUPAC Name2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
SMILESCc1cccc(Oc2ccc(C3(c4ccc(Oc5cccc(Oc6ccc(C(c7ccc(Oc8cccc(C)c8C#N)cc7)(C(F)(F)F)C(F)(F)F)cc6)c5C#N)cc4)c4ccccc4-c4ccccc43)cc2)c1C#N
InChIInChI=1S/C63H39F6N3O4/c1-39-10-7-16-56(51(39)36-70)73-45-28-20-41(21-29-45)60(54-14-5-3-12-49(54)50-13-4-6-15-55(50)60)42-22-30-46(31-23-42)75-58-18-9-19-59(53(58)38-72)76-48-34-26-44(27-35-48)61(62(64,65)66,63(67,68)69)43-24-32-47(33-25-43)74-57-17-8-11-40(2)52(57)37-71/h3-35H,1-2H3
InChIKeyQUHVGXSJWOQIPL-UHFFFAOYSA-N
XLogP16.86
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.01
LogP ≤ 516.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?
The IUPAC name of 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (CID 90192174) is 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile.
What is the SMILES notation for 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?
The canonical SMILES for 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile is Cc1cccc(Oc2ccc(C3(c4ccc(Oc5cccc(Oc6ccc(C(c7ccc(Oc8cccc(C)c8C#N)cc7)(C(F)(F)F)C(F)(F)F)cc6)c5C#N)cc4)c4ccccc4-c4ccccc43)cc2)c1C#N.
What is the InChIKey of 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?
The InChIKey is QUHVGXSJWOQIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39F6N3O4/c1-39-10-7-16-56(51(39)36-70)73-45-28-20-41(21-29-45)60(54-14-5-3-12-49(54)50-13-4-6-15-55(50)60)42-22-30-46(31-23-42)75-58-18-9-19-59(53(58)38-72)76-48-34-26-44(27-35-48)61(62(64,65)66,63(67,68)69)43-24-32-47(33-25-43)74-57-17-8-11-40(2)52(57)37-71/h3-35H,1-2H3.
What are the key properties of 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?
2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile has a molecular weight of 1016.01 g/mol, XLogP of 16.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 90192174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).