3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile

C81H38F8N12 — CID 58142203

IUPAC3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile
SMILES[C-]#[N+]c1cc(F)cc(N(c2cc(F)cc(C#N)c2)c2cc(N(c3cc(F)cc(C#N)c3)c3cc(F)cc(C#N)c3)cc(C3(c4cc(N(c5cc(F)cc(C#N)c5)c5cc(F)cc(C#N)c5)cc(N(c5cc(F)cc(C#N)c5)c5cc(F)cc(C#N)c5)c4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C81H38F8N12/c1-97-64-28-63(89)36-76(37-64)101(71-23-53(46-96)16-62(88)35-71)75-27-55(26-74(39-75)100(69-21-51(44-94)14-60(86)33-69)70-22-52(45-95)15-61(87)34-70)81(79-8-4-2-6-77(79)78-7-3-5-9-80(78)81)54-24-72(98(65-17-47(40-90)10-56(82)29-65)66-18-48(41-91)11-57(83)30-66)38-73(25-54)99(67-19-49(42-92)12-58(84)31-67)68-20-50(43-93)13-59(85)32-68/h2-39H
InChIKeyAZWLTRZMXMGAQV-UHFFFAOYSA-N
MW1331.26 g/mol
LogP20.69
Rot. Bonds14

About 3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile

3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile (PubChem CID 58142203) has the molecular formula C81H38F8N12 and a molecular weight of 1331.26 g/mol. Its IUPAC name is 3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile
PubChem CID58142203
Molecular FormulaC81H38F8N12
Molecular Weight1331.26 g/mol
Exact Mass1330.32
IUPAC Name3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile
SMILES[C-]#[N+]c1cc(F)cc(N(c2cc(F)cc(C#N)c2)c2cc(N(c3cc(F)cc(C#N)c3)c3cc(F)cc(C#N)c3)cc(C3(c4cc(N(c5cc(F)cc(C#N)c5)c5cc(F)cc(C#N)c5)cc(N(c5cc(F)cc(C#N)c5)c5cc(F)cc(C#N)c5)c4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C81H38F8N12/c1-97-64-28-63(89)36-76(37-64)101(71-23-53(46-96)16-62(88)35-71)75-27-55(26-74(39-75)100(69-21-51(44-94)14-60(86)33-69)70-22-52(45-95)15-61(87)34-70)81(79-8-4-2-6-77(79)78-7-3-5-9-80(78)81)54-24-72(98(65-17-47(40-90)10-56(82)29-65)66-18-48(41-91)11-57(83)30-66)38-73(25-54)99(67-19-49(42-92)12-58(84)31-67)68-20-50(43-93)13-59(85)32-68/h2-39H
InChIKeyAZWLTRZMXMGAQV-UHFFFAOYSA-N
XLogP20.69
TPSA183.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.26
LogP ≤ 520.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile?
The IUPAC name of 3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile (CID 58142203) is 3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile?
The canonical SMILES for 3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile is [C-]#[N+]c1cc(F)cc(N(c2cc(F)cc(C#N)c2)c2cc(N(c3cc(F)cc(C#N)c3)c3cc(F)cc(C#N)c3)cc(C3(c4cc(N(c5cc(F)cc(C#N)c5)c5cc(F)cc(C#N)c5)cc(N(c5cc(F)cc(C#N)c5)c5cc(F)cc(C#N)c5)c4)c4ccccc4-c4ccccc43)c2)c1.
What is the InChIKey of 3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile?
The InChIKey is AZWLTRZMXMGAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H38F8N12/c1-97-64-28-63(89)36-76(37-64)101(71-23-53(46-96)16-62(88)35-71)75-27-55(26-74(39-75)100(69-21-51(44-94)14-60(86)33-69)70-22-52(45-95)15-61(87)34-70)81(79-8-4-2-6-77(79)78-7-3-5-9-80(78)81)54-24-72(98(65-17-47(40-90)10-56(82)29-65)66-18-48(41-91)11-57(83)30-66)38-73(25-54)99(67-19-49(42-92)12-58(84)31-67)68-20-50(43-93)13-59(85)32-68/h2-39H.
What are the key properties of 3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile?
3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile has a molecular weight of 1331.26 g/mol, XLogP of 20.69, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-N-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-[9-[3-(3-cyano-N-(3-cyano-5-fluorophenyl)-5-fluoroanilino)-5-(3-cyano-5-fluoro-N-(3-fluoro-5-isocyanophenyl)anilino)phenyl]fluoren-9-yl]phenyl]-5-fluoroanilino)-5-fluorobenzonitrile is sourced from PubChem (CID 58142203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).