3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile

C57H38N4 — CID 70792678

IUPAC3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-c3cc(C)cc(C#N)c3)cc(C3(c4cc(-c5cc(C)cc(C#N)c5)cc(-c5cc(C)cc(C#N)c5)c4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C57H38N4/c1-35-13-39(31-58)21-43(17-35)47-25-48(44-18-36(2)14-40(22-44)32-59)28-51(27-47)57(55-11-7-5-9-53(55)54-10-6-8-12-56(54)57)52-29-49(45-19-37(3)15-41(23-45)33-60)26-50(30-52)46-20-38(4)16-42(24-46)34-61/h5-30H,1-4H3
InChIKeyXZMNMKPGWPHCNI-UHFFFAOYSA-N
MW778.96 g/mol
LogP13.44
Rot. Bonds6

About 3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile

3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile (PubChem CID 70792678) has the molecular formula C57H38N4 and a molecular weight of 778.96 g/mol. Its IUPAC name is 3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile
PubChem CID70792678
Molecular FormulaC57H38N4
Molecular Weight778.96 g/mol
Exact Mass778.31
IUPAC Name3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-c3cc(C)cc(C#N)c3)cc(C3(c4cc(-c5cc(C)cc(C#N)c5)cc(-c5cc(C)cc(C#N)c5)c4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C57H38N4/c1-35-13-39(31-58)21-43(17-35)47-25-48(44-18-36(2)14-40(22-44)32-59)28-51(27-47)57(55-11-7-5-9-53(55)54-10-6-8-12-56(54)57)52-29-49(45-19-37(3)15-41(23-45)33-60)26-50(30-52)46-20-38(4)16-42(24-46)34-61/h5-30H,1-4H3
InChIKeyXZMNMKPGWPHCNI-UHFFFAOYSA-N
XLogP13.44
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile 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

4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile
CID 67472777
9-[3,5-bis(3-phenylphenyl)phenyl]-9-(3-methyl-5-phenylphenyl)fluorene
CID 171757298
9,9-bis[3,5-bis[3,5-di(propan-2-yl)phenyl]phenyl]fluorene
CID 58142028
3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539072
cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile
CID 175860116
[3-[3-[9-[3,5-bis[3,5-bis(diphenylphosphanyl)phenyl]phenyl]fluoren-9-yl]-5-[3,5-bis(diphenylphosphanyl)phenyl]phenyl]-5-diphenylphosphanylphenyl]-diphenylphosphane
CID 58142196
5-[9-(3,5-dicyano-4-hydroxyphenyl)fluoren-9-yl]-2-hydroxybenzene-1,3-dicarbonitrile
CID 18792326
9,9-bis[3,5-bis(3-fluorophenyl)phenyl]fluorene
CID 58142034
2-[3-[9-[3,5-bis[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]-5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
CID 88886282
1-(3,5-dimethylphenyl)-9,9-diphenylfluorene
CID 159307684
4-[4-[9-[4-(4-cyanophenoxy)phenyl]fluoren-9-yl]phenoxy]benzonitrile
CID 16744152
3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146538977

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile?
The IUPAC name of 3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile (CID 70792678) is 3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile is Cc1cc(C#N)cc(-c2cc(-c3cc(C)cc(C#N)c3)cc(C3(c4cc(-c5cc(C)cc(C#N)c5)cc(-c5cc(C)cc(C#N)c5)c4)c4ccccc4-c4ccccc43)c2)c1.
What is the InChIKey of 3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile?
The InChIKey is XZMNMKPGWPHCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4/c1-35-13-39(31-58)21-43(17-35)47-25-48(44-18-36(2)14-40(22-44)32-59)28-51(27-47)57(55-11-7-5-9-53(55)54-10-6-8-12-56(54)57)52-29-49(45-19-37(3)15-41(23-45)33-60)26-50(30-52)46-20-38(4)16-42(24-46)34-61/h5-30H,1-4H3.
What are the key properties of 3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile?
3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile has a molecular weight of 778.96 g/mol, XLogP of 13.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile is sourced from PubChem (CID 70792678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).