4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile

C43H48N2 — CID 102272670

IUPAC4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C#N)cc3)ccc2-c2ccc(-c3ccc(C#N)cc3)cc21
InChIInChI=1S/C43H48N2/c1-3-5-7-9-11-13-27-43(28-14-12-10-8-6-4-2)41-29-37(35-19-15-33(31-44)16-20-35)23-25-39(41)40-26-24-38(30-42(40)43)36-21-17-34(32-45)18-22-36/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyFECFMQQXHMWENE-UHFFFAOYSA-N
MW592.87 g/mol
LogP12.53
Rot. Bonds16

About 4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile

4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile (PubChem CID 102272670) has the molecular formula C43H48N2 and a molecular weight of 592.87 g/mol. Its IUPAC name is 4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
PubChem CID102272670
Molecular FormulaC43H48N2
Molecular Weight592.87 g/mol
Exact Mass592.38
IUPAC Name4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C#N)cc3)ccc2-c2ccc(-c3ccc(C#N)cc3)cc21
InChIInChI=1S/C43H48N2/c1-3-5-7-9-11-13-27-43(28-14-12-10-8-6-4-2)41-29-37(35-19-15-33(31-44)16-20-35)23-25-39(41)40-26-24-38(30-42(40)43)36-21-17-34(32-45)18-22-36/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyFECFMQQXHMWENE-UHFFFAOYSA-N
XLogP12.53
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile
CID 101150013
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate
CID 101442988
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
2-[4-[9,9-dihexyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101441891

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile?
The IUPAC name of 4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile (CID 102272670) is 4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile.
What is the SMILES notation for 4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile?
The canonical SMILES for 4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C#N)cc3)ccc2-c2ccc(-c3ccc(C#N)cc3)cc21.
What is the InChIKey of 4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile?
The InChIKey is FECFMQQXHMWENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2/c1-3-5-7-9-11-13-27-43(28-14-12-10-8-6-4-2)41-29-37(35-19-15-33(31-44)16-20-35)23-25-39(41)40-26-24-38(30-42(40)43)36-21-17-34(32-45)18-22-36/h15-26,29-30H,3-14,27-28H2,1-2H3.
What are the key properties of 4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile?
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile has a molecular weight of 592.87 g/mol, XLogP of 12.53, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile is sourced from PubChem (CID 102272670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).