4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile

C44H26N6 — CID 122448003

IUPAC4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c(-c5nc(-c6ccccc6)cc(-c6ccc(C#N)cc6)n5)cccc34)n2)cc1
InChIInChI=1S/C44H26N6/c45-27-29-17-21-33(22-18-29)41-25-39(31-9-3-1-4-10-31)47-43(49-41)37-15-7-14-36-35(37)13-8-16-38(36)44-48-40(32-11-5-2-6-12-32)26-42(50-44)34-23-19-30(28-46)20-24-34/h1-26H
InChIKeyHFEPYZIQNJGNDY-UHFFFAOYSA-N
MW638.73 g/mol
LogP10.17
Rot. Bonds6

About 4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile

4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 122448003) has the molecular formula C44H26N6 and a molecular weight of 638.73 g/mol. Its IUPAC name is 4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
PubChem CID122448003
Molecular FormulaC44H26N6
Molecular Weight638.73 g/mol
Exact Mass638.22
IUPAC Name4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c(-c5nc(-c6ccccc6)cc(-c6ccc(C#N)cc6)n5)cccc34)n2)cc1
InChIInChI=1S/C44H26N6/c45-27-29-17-21-33(22-18-29)41-25-39(31-9-3-1-4-10-31)47-43(49-41)37-15-7-14-36-35(37)13-8-16-38(36)44-48-40(32-11-5-2-6-12-32)26-42(50-44)34-23-19-30(28-46)20-24-34/h1-26H
InChIKeyHFEPYZIQNJGNDY-UHFFFAOYSA-N
XLogP10.17
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile
CID 153355009
2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448036
4-(4-phenylquinolin-2-yl)benzonitrile;hydrochloride
CID 45354718
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 138750094
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146653715
4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653679
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile
CID 70909439
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376420
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 4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile (CID 122448003) is 4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c(-c5nc(-c6ccccc6)cc(-c6ccc(C#N)cc6)n5)cccc34)n2)cc1.
What is the InChIKey of 4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
The InChIKey is HFEPYZIQNJGNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6/c45-27-29-17-21-33(22-18-29)41-25-39(31-9-3-1-4-10-31)47-43(49-41)37-15-7-14-36-35(37)13-8-16-38(36)44-48-40(32-11-5-2-6-12-32)26-42(50-44)34-23-19-30(28-46)20-24-34/h1-26H.
What are the key properties of 4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile?
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 638.73 g/mol, XLogP of 10.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 122448003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).