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

C53H26F4N4 — CID 58142181

IUPAC3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile
SMILES[C-]#[N+]c1cc(F)cc(-c2cc(-c3cc(F)cc(C#N)c3)cc(C3(c4cc(-c5cc(F)cc(C#N)c5)cc(-c5cc(F)cc(C#N)c5)c4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C53H26F4N4/c1-61-48-26-41(25-47(57)27-48)40-17-39(36-12-33(30-60)15-46(56)24-36)20-43(21-40)53(51-8-4-2-6-49(51)50-7-3-5-9-52(50)53)42-18-37(34-10-31(28-58)13-44(54)22-34)16-38(19-42)35-11-32(29-59)14-45(55)23-35/h2-27H
InChIKeyMROSRCFDANEZAO-UHFFFAOYSA-N
MW794.81 g/mol
LogP13.44
Rot. Bonds6

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

3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile (PubChem CID 58142181) has the molecular formula C53H26F4N4 and a molecular weight of 794.81 g/mol. Its IUPAC name is 3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile
PubChem CID58142181
Molecular FormulaC53H26F4N4
Molecular Weight794.81 g/mol
Exact Mass794.21
IUPAC Name3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile
SMILES[C-]#[N+]c1cc(F)cc(-c2cc(-c3cc(F)cc(C#N)c3)cc(C3(c4cc(-c5cc(F)cc(C#N)c5)cc(-c5cc(F)cc(C#N)c5)c4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C53H26F4N4/c1-61-48-26-41(25-47(57)27-48)40-17-39(36-12-33(30-60)15-46(56)24-36)20-43(21-40)53(51-8-4-2-6-49(51)50-7-3-5-9-52(50)53)42-18-37(34-10-31(28-58)13-44(54)22-34)16-38(19-42)35-11-32(29-59)14-45(55)23-35/h2-27H
InChIKeyMROSRCFDANEZAO-UHFFFAOYSA-N
XLogP13.44
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.81
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile (CID 58142181) is 3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile is [C-]#[N+]c1cc(F)cc(-c2cc(-c3cc(F)cc(C#N)c3)cc(C3(c4cc(-c5cc(F)cc(C#N)c5)cc(-c5cc(F)cc(C#N)c5)c4)c4ccccc4-c4ccccc43)c2)c1.
What is the InChIKey of 3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile?
The InChIKey is MROSRCFDANEZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H26F4N4/c1-61-48-26-41(25-47(57)27-48)40-17-39(36-12-33(30-60)15-46(56)24-36)20-43(21-40)53(51-8-4-2-6-49(51)50-7-3-5-9-52(50)53)42-18-37(34-10-31(28-58)13-44(54)22-34)16-38(19-42)35-11-32(29-59)14-45(55)23-35/h2-27H.
What are the key properties of 3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile?
3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile has a molecular weight of 794.81 g/mol, XLogP of 13.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile is sourced from PubChem (CID 58142181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).