2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile

C49H42Cl2N2O2 — CID 71222361

IUPAC2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile
SMILESCCCC(CC)(Oc1ccc(C2(c3ccc(Oc4cccc(C(C)(Cl)CC)c4C#N)cc3)c3ccccc3-c3ccccc32)cc1)c1cccc(Cl)c1C#N
InChIInChI=1S/C49H42Cl2N2O2/c1-5-30-48(7-3,42-19-12-20-45(50)39(42)31-52)55-36-28-24-34(25-29-36)49(43-16-10-8-14-37(43)38-15-9-11-17-44(38)49)33-22-26-35(27-23-33)54-46-21-13-18-41(40(46)32-53)47(4,51)6-2/h8-29H,5-7,30H2,1-4H3
InChIKeyOOPBWEJZEDSTOB-UHFFFAOYSA-N
MW761.79 g/mol
LogP13.59
Rot. Bonds12

About 2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile

2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile (PubChem CID 71222361) has the molecular formula C49H42Cl2N2O2 and a molecular weight of 761.79 g/mol. Its IUPAC name is 2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile
PubChem CID71222361
Molecular FormulaC49H42Cl2N2O2
Molecular Weight761.79 g/mol
Exact Mass760.26
IUPAC Name2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile
SMILESCCCC(CC)(Oc1ccc(C2(c3ccc(Oc4cccc(C(C)(Cl)CC)c4C#N)cc3)c3ccccc3-c3ccccc32)cc1)c1cccc(Cl)c1C#N
InChIInChI=1S/C49H42Cl2N2O2/c1-5-30-48(7-3,42-19-12-20-45(50)39(42)31-52)55-36-28-24-34(25-29-36)49(43-16-10-8-14-37(43)38-15-9-11-17-44(38)49)33-22-26-35(27-23-33)54-46-21-13-18-41(40(46)32-53)47(4,51)6-2/h8-29H,5-7,30H2,1-4H3
InChIKeyOOPBWEJZEDSTOB-UHFFFAOYSA-N
XLogP13.59
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.79
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile?
The IUPAC name of 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) is 2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile.
What is the SMILES notation for 2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile?
The canonical SMILES for 2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile is CCCC(CC)(Oc1ccc(C2(c3ccc(Oc4cccc(C(C)(Cl)CC)c4C#N)cc3)c3ccccc3-c3ccccc32)cc1)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile?
The InChIKey is OOPBWEJZEDSTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42Cl2N2O2/c1-5-30-48(7-3,42-19-12-20-45(50)39(42)31-52)55-36-28-24-34(25-29-36)49(43-16-10-8-14-37(43)38-15-9-11-17-44(38)49)33-22-26-35(27-23-33)54-46-21-13-18-41(40(46)32-53)47(4,51)6-2/h8-29H,5-7,30H2,1-4H3.
What are the key properties of 2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile?
2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile has a molecular weight of 761.79 g/mol, XLogP of 13.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobutan-2-yl)-6-[4-[9-[4-[3-(3-chloro-2-cyanophenyl)hexan-3-yloxy]phenyl]fluoren-9-yl]phenoxy]benzonitrile is sourced from PubChem (CID 71222361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).