3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile

C48H28N4 — CID 165376062

IUPAC3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4c(ccc(-c5ccc6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6c5)c24)-c2ccccc2-3)c1
InChIInChI=1S/C48H28N4/c49-29-30-10-9-15-34(26-30)38-22-24-42-40-16-7-8-17-41(40)43-25-23-39(44(38)45(42)43)35-20-18-31-19-21-36(28-37(31)27-35)48-51-46(32-11-3-1-4-12-32)50-47(52-48)33-13-5-2-6-14-33/h1-28H
InChIKeyJISOJXNESPJCIJ-UHFFFAOYSA-N
MW660.78 g/mol
LogP12.03
Rot. Bonds5

About 3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile

3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile (PubChem CID 165376062) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile
PubChem CID165376062
Molecular FormulaC48H28N4
Molecular Weight660.78 g/mol
Exact Mass660.23
IUPAC Name3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4c(ccc(-c5ccc6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6c5)c24)-c2ccccc2-3)c1
InChIInChI=1S/C48H28N4/c49-29-30-10-9-15-34(26-30)38-22-24-42-40-16-7-8-17-41(40)43-25-23-39(44(38)45(42)43)35-20-18-31-19-21-36(28-37(31)27-35)48-51-46(32-11-3-1-4-12-32)50-47(52-48)33-13-5-2-6-14-33/h1-28H
InChIKeyJISOJXNESPJCIJ-UHFFFAOYSA-N
XLogP12.03
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile
CID 165376222
7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-2-carbonitrile
CID 165376100
4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376050
3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 169297144
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
3-[3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
CID 174314608
3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314601
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774620
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376192
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 169297169
4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376116

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile?
The IUPAC name of 3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile (CID 165376062) is 3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile?
The canonical SMILES for 3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4c(ccc(-c5ccc6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6c5)c24)-c2ccccc2-3)c1.
What is the InChIKey of 3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile?
The InChIKey is JISOJXNESPJCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4/c49-29-30-10-9-15-34(26-30)38-22-24-42-40-16-7-8-17-41(40)43-25-23-39(44(38)45(42)43)35-20-18-31-19-21-36(28-37(31)27-35)48-51-46(32-11-3-1-4-12-32)50-47(52-48)33-13-5-2-6-14-33/h1-28H.
What are the key properties of 3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile?
3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile has a molecular weight of 660.78 g/mol, XLogP of 12.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 165376062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).