3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile

C48H34N4 — CID 163797029

IUPAC3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
SMILESCc1c(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4cc(C#N)cc(-c5ccccc5N5CC5)c4)c4ccccc34)cc2)nc1-c1ccccc1
InChIInChI=1S/C48H34N4/c1-32-46(35-12-4-2-5-13-35)50-48(51-47(32)36-14-6-3-7-15-36)37-22-20-34(21-23-37)40-24-25-41(44-18-9-8-17-43(40)44)38-28-33(31-49)29-39(30-38)42-16-10-11-19-45(42)52-26-27-52/h2-25,28-30H,26-27H2,1H3
InChIKeyNBRXABOOARIWFA-UHFFFAOYSA-N
MW666.83 g/mol
LogP11.63
Rot. Bonds7

About 3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile

3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile (PubChem CID 163797029) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
PubChem CID163797029
Molecular FormulaC48H34N4
Molecular Weight666.83 g/mol
Exact Mass666.28
IUPAC Name3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
SMILESCc1c(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4cc(C#N)cc(-c5ccccc5N5CC5)c4)c4ccccc34)cc2)nc1-c1ccccc1
InChIInChI=1S/C48H34N4/c1-32-46(35-12-4-2-5-13-35)50-48(51-47(32)36-14-6-3-7-15-36)37-22-20-34(21-23-37)40-24-25-41(44-18-9-8-17-43(40)44)38-28-33(31-49)29-39(30-38)42-16-10-11-19-45(42)52-26-27-52/h2-25,28-30H,26-27H2,1H3
InChIKeyNBRXABOOARIWFA-UHFFFAOYSA-N
XLogP11.63
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 147225873
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-(4-methylphenyl)benzonitrile
CID 145448507
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile
CID 165099707
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
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
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
4-[4-[4-[4-(2-phenylquinazolin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 155283530
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile
CID 162490304
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 145448501

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile?
The IUPAC name of 3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile (CID 163797029) is 3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile.
What is the SMILES notation for 3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile?
The canonical SMILES for 3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile is Cc1c(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4cc(C#N)cc(-c5ccccc5N5CC5)c4)c4ccccc34)cc2)nc1-c1ccccc1.
What is the InChIKey of 3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile?
The InChIKey is NBRXABOOARIWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c1-32-46(35-12-4-2-5-13-35)50-48(51-47(32)36-14-6-3-7-15-36)37-22-20-34(21-23-37)40-24-25-41(44-18-9-8-17-43(40)44)38-28-33(31-49)29-39(30-38)42-16-10-11-19-45(42)52-26-27-52/h2-25,28-30H,26-27H2,1H3.
What are the key properties of 3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile?
3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile has a molecular weight of 666.83 g/mol, XLogP of 11.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aziridin-1-yl)phenyl]-5-[4-[4-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 163797029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).