3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile

C51H31N — CID 166868366

IUPAC3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4cc(-c5ccccc5)ccc4c3-c3ccccc3)c2)c1
InChIInChI=1S/C51H31N/c52-32-33-13-10-20-37(29-33)38-21-11-22-40(30-38)41-27-28-45-49-42(41)23-12-24-44(49)50-47(35-16-6-2-7-17-35)43-26-25-39(34-14-4-1-5-15-34)31-46(43)48(51(45)50)36-18-8-3-9-19-36/h1-31H
InChIKeyQXYAOHJFPSUURU-UHFFFAOYSA-N
MW657.82 g/mol
LogP13.85
Rot. Bonds5

About 3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile

3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile (PubChem CID 166868366) has the molecular formula C51H31N and a molecular weight of 657.82 g/mol. Its IUPAC name is 3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile
PubChem CID166868366
Molecular FormulaC51H31N
Molecular Weight657.82 g/mol
Exact Mass657.25
IUPAC Name3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4cc(-c5ccccc5)ccc4c3-c3ccccc3)c2)c1
InChIInChI=1S/C51H31N/c52-32-33-13-10-20-37(29-33)38-21-11-22-40(30-38)41-27-28-45-49-42(41)23-12-24-44(49)50-47(35-16-6-2-7-17-35)43-26-25-39(34-14-4-1-5-15-34)31-46(43)48(51(45)50)36-18-8-3-9-19-36/h1-31H
InChIKeyQXYAOHJFPSUURU-UHFFFAOYSA-N
XLogP13.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile (CID 166868366) is 3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4cc(-c5ccccc5)ccc4c3-c3ccccc3)c2)c1.
What is the InChIKey of 3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile?
The InChIKey is QXYAOHJFPSUURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N/c52-32-33-13-10-20-37(29-33)38-21-11-22-40(30-38)41-27-28-45-49-42(41)23-12-24-44(49)50-47(35-16-6-2-7-17-35)43-26-25-39(34-14-4-1-5-15-34)31-46(43)48(51(45)50)36-18-8-3-9-19-36/h1-31H.
What are the key properties of 3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile?
3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile has a molecular weight of 657.82 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 166868366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).