4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile

C53H31N — CID 70847201

IUPAC4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccc5ccccc5c4)c4ccccc4c3-c3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C53H31N/c54-32-33-19-21-36(22-20-33)39-13-7-14-40(29-39)43-27-28-48-51-44(43)17-8-18-47(51)52-49(41-25-23-34-9-1-3-11-37(34)30-41)45-15-5-6-16-46(45)50(53(48)52)42-26-24-35-10-2-4-12-38(35)31-42/h1-31H
InChIKeyXEWTUWKGQILELJ-UHFFFAOYSA-N
MW681.84 g/mol
LogP14.49
Rot. Bonds4

About 4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile

4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile (PubChem CID 70847201) has the molecular formula C53H31N and a molecular weight of 681.84 g/mol. Its IUPAC name is 4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile
PubChem CID70847201
Molecular FormulaC53H31N
Molecular Weight681.84 g/mol
Exact Mass681.25
IUPAC Name4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccc5ccccc5c4)c4ccccc4c3-c3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C53H31N/c54-32-33-19-21-36(22-20-33)39-13-7-14-40(29-39)43-27-28-48-51-44(43)17-8-18-47(51)52-49(41-25-23-34-9-1-3-11-37(34)30-41)45-15-5-6-16-46(45)50(53(48)52)42-26-24-35-10-2-4-12-38(35)31-42/h1-31H
InChIKeyXEWTUWKGQILELJ-UHFFFAOYSA-N
XLogP14.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile with MolForge

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Related Compounds

4-(6-fluoranthen-3-ylnaphthalen-2-yl)benzonitrile;3-[3-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]fluoranthene;4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 160995339
3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile
CID 166868366
3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988736
4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile
CID 118410686
3-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoranthene
CID 59524105
19-naphthalen-2-ylhexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaene
CID 140710714
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzonitrile
CID 89026906
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
9-[6-(4,5-diphenylnaphthalen-1-yl)naphthalen-2-yl]-10-naphthalen-2-ylanthracene
CID 123216582

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile (CID 70847201) is 4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccc5ccccc5c4)c4ccccc4c3-c3ccc4ccccc4c3)c2)cc1.
What is the InChIKey of 4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile?
The InChIKey is XEWTUWKGQILELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N/c54-32-33-19-21-36(22-20-33)39-13-7-14-40(29-39)43-27-28-48-51-44(43)17-8-18-47(51)52-49(41-25-23-34-9-1-3-11-37(34)30-41)45-15-5-6-16-46(45)50(53(48)52)42-26-24-35-10-2-4-12-38(35)31-42/h1-31H.
What are the key properties of 4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile?
4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile has a molecular weight of 681.84 g/mol, XLogP of 14.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile is sourced from PubChem (CID 70847201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).