4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone

C64H55N3O5 — CID 157139483

About 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone

4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone (PubChem CID 157139483) has the molecular formula C64H55N3O5 and a molecular weight of 946.16 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone
• PubChem CID: 157139483
• Molecular Formula: C64H55N3O5
• Molecular Weight: 946.16 g/mol
• Exact Mass: 945.41
• IUPAC Name: 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone
• SMILES: C#Cc1ccc(Oc2ccc(C(C)(C)c3ccc(C)cc3)cc2)cc1C#N.CC(C)(C)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1.COc1ccc(C(=O)c2ccc(Oc3ccc(C)cc3)cc2)cc1
• InChI: InChI=1S/C25H21NO.C21H18O3.C18H16N2O/c1-5-19-8-13-24(16-20(19)17-26)27-23-14-11-22(12-15-23)25(3,4)21-9-6-18(2)7-10-21;1-15-3-9-19(10-4-15)24-20-13-7-17(8-14-20)21(22)16-5-11-18(23-2)12-6-16;1-18(2,3)15-5-8-16(9-6-15)21-17-7-4-13(11-19)14(10-17)12-20/h1,6-16H,2-4H3;3-14H,1-2H3;4-10H,1-3H3
• InChIKey: AKAHBWAJIUQOFR-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 125.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.16
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone?

The IUPAC name of 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone (CID 157139483) is 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone.

What is the SMILES notation for 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone?

The canonical SMILES for 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone is C#Cc1ccc(Oc2ccc(C(C)(C)c3ccc(C)cc3)cc2)cc1C#N.CC(C)(C)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1.COc1ccc(C(=O)c2ccc(Oc3ccc(C)cc3)cc2)cc1.

What is the InChIKey of 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone?

The InChIKey is AKAHBWAJIUQOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO.C21H18O3.C18H16N2O/c1-5-19-8-13-24(16-20(19)17-26)27-23-14-11-22(12-15-23)25(3,4)21-9-6-18(2)7-10-21;1-15-3-9-19(10-4-15)24-20-13-7-17(8-14-20)21(22)16-5-11-18(23-2)12-6-16;1-18(2,3)15-5-8-16(9-6-15)21-17-7-4-13(11-19)14(10-17)12-20/h1,6-16H,2-4H3;3-14H,1-2H3;4-10H,1-3H3.

What are the key properties of 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone?

4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone has a molecular weight of 946.16 g/mol, XLogP of 15.51, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone is sourced from PubChem (CID 157139483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).