2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile

C66H51N3O6S — CID 147775422

IUPAC2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
SMILESCc1cccc(Oc2ccc(S(=O)(=O)c3ccc(OC(C)(C)c4cccc(Oc5ccc(C6(c7ccc(OC(C)(C)c8cccc(C)c8C#N)cc7)c7ccccc7-c7ccccc76)cc5)c4C#N)cc3)cc2)c1C#N
InChIInChI=1S/C66H51N3O6S/c1-43-14-11-20-58(55(43)40-67)64(3,4)74-49-30-26-46(27-31-49)66(60-18-9-7-16-53(60)54-17-8-10-19-61(54)66)45-24-28-47(29-25-45)73-63-23-13-21-59(57(63)42-69)65(5,6)75-50-34-38-52(39-35-50)76(70,71)51-36-32-48(33-37-51)72-62-22-12-15-44(2)56(62)41-68/h7-39H,1-6H3
InChIKeyHGSZGYBUWABZAE-UHFFFAOYSA-N
MW1014.22 g/mol
LogP15.33
Rot. Bonds14

About 2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile

2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile (PubChem CID 147775422) has the molecular formula C66H51N3O6S and a molecular weight of 1014.22 g/mol. Its IUPAC name is 2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
PubChem CID147775422
Molecular FormulaC66H51N3O6S
Molecular Weight1014.22 g/mol
Exact Mass1013.35
IUPAC Name2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
SMILESCc1cccc(Oc2ccc(S(=O)(=O)c3ccc(OC(C)(C)c4cccc(Oc5ccc(C6(c7ccc(OC(C)(C)c8cccc(C)c8C#N)cc7)c7ccccc7-c7ccccc76)cc5)c4C#N)cc3)cc2)c1C#N
InChIInChI=1S/C66H51N3O6S/c1-43-14-11-20-58(55(43)40-67)64(3,4)74-49-30-26-46(27-31-49)66(60-18-9-7-16-53(60)54-17-8-10-19-61(54)66)45-24-28-47(29-25-45)73-63-23-13-21-59(57(63)42-69)65(5,6)75-50-34-38-52(39-35-50)76(70,71)51-36-32-48(33-37-51)72-62-22-12-15-44(2)56(62)41-68/h7-39H,1-6H3
InChIKeyHGSZGYBUWABZAE-UHFFFAOYSA-N
XLogP15.33
TPSA142.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.22
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

9-(4-tert-butylphenyl)-9-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]fluorene
CID 152900210
2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile
CID 71222361
2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
CID 90191690
9,9-bis(4-methylphenyl)fluorene;methane;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 162192450
2-[4-[9-[4-[3-[3-(1,3-benzoxazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
CID 58795318
9,9-bis[4-(benzenesulfonyl)phenyl]fluorene
CID 122401705
methane;[4-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 160735340
3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline
CID 162169591
2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
CID 161234578
4-[4-[9-[4-(4-cyanophenoxy)phenyl]fluoren-9-yl]phenoxy]benzonitrile
CID 16744152
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
9,9-bis(3,4-dimethylphenyl)fluorene;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 161144042

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
The IUPAC name of 2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile (CID 147775422) is 2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile.
What is the SMILES notation for 2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
The canonical SMILES for 2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile is Cc1cccc(Oc2ccc(S(=O)(=O)c3ccc(OC(C)(C)c4cccc(Oc5ccc(C6(c7ccc(OC(C)(C)c8cccc(C)c8C#N)cc7)c7ccccc7-c7ccccc76)cc5)c4C#N)cc3)cc2)c1C#N.
What is the InChIKey of 2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
The InChIKey is HGSZGYBUWABZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H51N3O6S/c1-43-14-11-20-58(55(43)40-67)64(3,4)74-49-30-26-46(27-31-49)66(60-18-9-7-16-53(60)54-17-8-10-19-61(54)66)45-24-28-47(29-25-45)73-63-23-13-21-59(57(63)42-69)65(5,6)75-50-34-38-52(39-35-50)76(70,71)51-36-32-48(33-37-51)72-62-22-12-15-44(2)56(62)41-68/h7-39H,1-6H3.
What are the key properties of 2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile?
2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile has a molecular weight of 1014.22 g/mol, XLogP of 15.33, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile is sourced from PubChem (CID 147775422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).