4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

C36H27N3 — CID 139516648

IUPAC4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
SMILESCc1nc(C)c(C)c(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc2)n1
InChIInChI=1S/C36H27N3/c1-23-24(2)38-25(3)39-36(23)31-18-16-30(17-19-31)33-21-20-32(34-6-4-5-7-35(33)34)29-14-12-28(13-15-29)27-10-8-26(22-37)9-11-27/h4-21H,1-3H3
InChIKeyLWTLMTAZUFKQAA-UHFFFAOYSA-N
MW501.63 g/mol
LogP9.09
Rot. Bonds4

About 4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 139516648) has the molecular formula C36H27N3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
PubChem CID139516648
Molecular FormulaC36H27N3
Molecular Weight501.63 g/mol
Exact Mass501.22
IUPAC Name4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
SMILESCc1nc(C)c(C)c(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc2)n1
InChIInChI=1S/C36H27N3/c1-23-24(2)38-25(3)39-36(23)31-18-16-30(17-19-31)33-21-20-32(34-6-4-5-7-35(33)34)29-14-12-28(13-15-29)27-10-8-26(22-37)9-11-27/h4-21H,1-3H3
InChIKeyLWTLMTAZUFKQAA-UHFFFAOYSA-N
XLogP9.09
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 147225873
4-[4-[4-[4-(2-phenylquinazolin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 155283530
[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid
CID 142751458
4-(3-methylquinoxalin-2-yl)benzonitrile
CID 58090541
4-[4-[4-[4-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 162490340
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline
CID 139516694
4-[4-[4-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 176638825
3-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 165013050
4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 140958538
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (CID 139516648) is 4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is Cc1nc(C)c(C)c(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc2)n1.
What is the InChIKey of 4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The InChIKey is LWTLMTAZUFKQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3/c1-23-24(2)38-25(3)39-36(23)31-18-16-30(17-19-31)33-21-20-32(34-6-4-5-7-35(33)34)29-14-12-28(13-15-29)27-10-8-26(22-37)9-11-27/h4-21H,1-3H3.
What are the key properties of 4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 501.63 g/mol, XLogP of 9.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 139516648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).