4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile

C51H31N3 — CID 165376192

IUPAC4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3ccc4c5c(ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c35)-c3ccccc3-4)c2)cc1
InChIInChI=1S/C51H31N3/c52-32-33-18-20-34(21-19-33)39-14-9-15-40(30-39)42-27-29-46-44-17-8-7-16-43(44)45-28-26-41(49(42)50(45)46)35-22-24-37(25-23-35)48-31-47(36-10-3-1-4-11-36)53-51(54-48)38-12-5-2-6-13-38/h1-31H
InChIKeyQLNZZZANDCAWPJ-UHFFFAOYSA-N
MW685.83 g/mol
LogP13.15
Rot. Bonds6

About 4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile

4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile (PubChem CID 165376192) has the molecular formula C51H31N3 and a molecular weight of 685.83 g/mol. Its IUPAC name is 4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
PubChem CID165376192
Molecular FormulaC51H31N3
Molecular Weight685.83 g/mol
Exact Mass685.25
IUPAC Name4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3ccc4c5c(ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c35)-c3ccccc3-4)c2)cc1
InChIInChI=1S/C51H31N3/c52-32-33-18-20-34(21-19-33)39-14-9-15-40(30-39)42-27-29-46-44-17-8-7-16-43(44)45-28-26-41(49(42)50(45)46)35-22-24-37(25-23-35)48-31-47(36-10-3-1-4-11-36)53-51(54-48)38-12-5-2-6-13-38/h1-31H
InChIKeyQLNZZZANDCAWPJ-UHFFFAOYSA-N
XLogP13.15
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376116
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376420
3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile
CID 165376222
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
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601
4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376337
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile
CID 165376421
4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile
CID 164834764
4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376143
4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376445
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile (CID 165376192) is 4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3ccc4c5c(ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c35)-c3ccccc3-4)c2)cc1.
What is the InChIKey of 4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile?
The InChIKey is QLNZZZANDCAWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3/c52-32-33-18-20-34(21-19-33)39-14-9-15-40(30-39)42-27-29-46-44-17-8-7-16-43(44)45-28-26-41(49(42)50(45)46)35-22-24-37(25-23-35)48-31-47(36-10-3-1-4-11-36)53-51(54-48)38-12-5-2-6-13-38/h1-31H.
What are the key properties of 4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile?
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile has a molecular weight of 685.83 g/mol, XLogP of 13.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 165376192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).