4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile

C57H35N3 — CID 165376337

IUPAC4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(cc(-c5ccc(-c6ccc(-c7ccc(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)cc7)cc6)cc5)cc24)-c2ccccc2-3)cc1
InChIInChI=1S/C57H35N3/c58-36-37-15-17-43(18-16-37)48-31-32-51-49-13-7-8-14-50(49)53-34-47(33-52(48)56(51)53)42-25-23-40(24-26-42)38-19-21-39(22-20-38)41-27-29-46(30-28-41)57-59-54(44-9-3-1-4-10-44)35-55(60-57)45-11-5-2-6-12-45/h1-35H
InChIKeyDBUPJMPQMBZAEU-UHFFFAOYSA-N
MW761.93 g/mol
LogP14.82
Rot. Bonds7

About 4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile

4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile (PubChem CID 165376337) has the molecular formula C57H35N3 and a molecular weight of 761.93 g/mol. Its IUPAC name is 4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
PubChem CID165376337
Molecular FormulaC57H35N3
Molecular Weight761.93 g/mol
Exact Mass761.28
IUPAC Name4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(cc(-c5ccc(-c6ccc(-c7ccc(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)cc7)cc6)cc5)cc24)-c2ccccc2-3)cc1
InChIInChI=1S/C57H35N3/c58-36-37-15-17-43(18-16-37)48-31-32-51-49-13-7-8-14-50(49)53-34-47(33-52(48)56(51)53)42-25-23-40(24-26-42)38-19-21-39(22-20-38)41-27-29-46(30-28-41)57-59-54(44-9-3-1-4-10-44)35-55(60-57)45-11-5-2-6-12-45/h1-35H
InChIKeyDBUPJMPQMBZAEU-UHFFFAOYSA-N
XLogP14.82
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.93
LogP ≤ 514.82
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
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376192
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 170003344
4,6-bis(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 59779601
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 142487935
4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 142488020
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146653715
4-[4-[4-(4-fluoranthen-3-ylphenyl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168756534

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile?
The IUPAC name of 4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile (CID 165376337) is 4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4c(cc(-c5ccc(-c6ccc(-c7ccc(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)cc7)cc6)cc5)cc24)-c2ccccc2-3)cc1.
What is the InChIKey of 4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile?
The InChIKey is DBUPJMPQMBZAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3/c58-36-37-15-17-43(18-16-37)48-31-32-51-49-13-7-8-14-50(49)53-34-47(33-52(48)56(51)53)42-25-23-40(24-26-42)38-19-21-39(22-20-38)41-27-29-46(30-28-41)57-59-54(44-9-3-1-4-10-44)35-55(60-57)45-11-5-2-6-12-45/h1-35H.
What are the key properties of 4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile?
4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile has a molecular weight of 761.93 g/mol, XLogP of 14.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 165376337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).