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

C72H43F12N3O4 — CID 121385097

IUPAC2-[4-[9-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]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(c7cccc(C(c8ccc(Oc9cccc(C)c9C#N)cc8)(C(F)(F)F)C(F)(F)F)c7)(C(F)(F)F)C(F)(F)F)cc6)c5C#N)cc4)c4ccccc4-c4ccccc43)cc2)c1C#N
InChIInChI=1S/C72H43F12N3O4/c1-43-11-7-19-62(57(43)40-85)88-51-31-23-45(24-32-51)66(60-17-5-3-15-55(60)56-16-4-6-18-61(56)66)46-25-33-52(34-26-46)90-64-21-10-22-65(59(64)42-87)91-54-37-29-48(30-38-54)68(71(79,80)81,72(82,83)84)50-14-9-13-49(39-50)67(69(73,74)75,70(76,77)78)47-27-35-53(36-28-47)89-63-20-8-12-44(2)58(63)41-86/h3-39H,1-2H3
InChIKeyQHGDWGNZLXTCLK-UHFFFAOYSA-N
MW1242.13 g/mol
LogP20.27
Rot. Bonds14

About 2-[4-[9-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]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-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 121385097) has the molecular formula C72H43F12N3O4 and a molecular weight of 1242.13 g/mol. Its IUPAC name is 2-[4-[9-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]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-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
PubChem CID121385097
Molecular FormulaC72H43F12N3O4
Molecular Weight1242.13 g/mol
Exact Mass1241.31
IUPAC Name2-[4-[9-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]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(c7cccc(C(c8ccc(Oc9cccc(C)c9C#N)cc8)(C(F)(F)F)C(F)(F)F)c7)(C(F)(F)F)C(F)(F)F)cc6)c5C#N)cc4)c4ccccc4-c4ccccc43)cc2)c1C#N
InChIInChI=1S/C72H43F12N3O4/c1-43-11-7-19-62(57(43)40-85)88-51-31-23-45(24-32-51)66(60-17-5-3-15-55(60)56-16-4-6-18-61(56)66)46-25-33-52(34-26-46)90-64-21-10-22-65(59(64)42-87)91-54-37-29-48(30-38-54)68(71(79,80)81,72(82,83)84)50-14-9-13-49(39-50)67(69(73,74)75,70(76,77)78)47-27-35-53(36-28-47)89-63-20-8-12-44(2)58(63)41-86/h3-39H,1-2H3
InChIKeyQHGDWGNZLXTCLK-UHFFFAOYSA-N
XLogP20.27
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.13
LogP ≤ 520.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[9-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]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-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]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-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (CID 121385097) is 2-[4-[9-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]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-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]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-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]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(c7cccc(C(c8ccc(Oc9cccc(C)c9C#N)cc8)(C(F)(F)F)C(F)(F)F)c7)(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-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?
The InChIKey is QHGDWGNZLXTCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H43F12N3O4/c1-43-11-7-19-62(57(43)40-85)88-51-31-23-45(24-32-51)66(60-17-5-3-15-55(60)56-16-4-6-18-61(56)66)46-25-33-52(34-26-46)90-64-21-10-22-65(59(64)42-87)91-54-37-29-48(30-38-54)68(71(79,80)81,72(82,83)84)50-14-9-13-49(39-50)67(69(73,74)75,70(76,77)78)47-27-35-53(36-28-47)89-63-20-8-12-44(2)58(63)41-86/h3-39H,1-2H3.
What are the key properties of 2-[4-[9-[4-[2-cyano-3-[4-[2-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]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-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile has a molecular weight of 1242.13 g/mol, XLogP of 20.27, 14 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-[3-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 121385097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).