2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile

C68H55N5 — CID 169297711

About 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile

2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile (PubChem CID 169297711) has the molecular formula C68H55N5 and a molecular weight of 943.23 g/mol. Its IUPAC name is 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile
• PubChem CID: 169297711
• Molecular Formula: C68H55N5
• Molecular Weight: 943.23 g/mol
• Exact Mass: 942.45
• IUPAC Name: 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile
• SMILES: [2H]C(C)(C)c1ccc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)cc4)cc(CCc4ccc(-c5ccccn5)cc4)c3)c(-c3cc(C)c(-c4cc(C#N)ccc4C#N)c(C)c3)c2)nc1
• InChI: InChI=1S/C68H55N5/c1-45(2)57-30-32-67(73-44-57)55-29-31-62(63(41-55)58-35-46(3)68(47(4)36-58)64-40-52(42-69)23-28-56(64)43-70)61-12-6-5-11-60(61)59-38-50(17-15-48-19-24-53(25-20-48)65-13-7-9-33-71-65)37-51(39-59)18-16-49-21-26-54(27-22-49)66-14-8-10-34-72-66/h5-14,19-41,44-45H,15-18H2,1-4H3/i45D
• InChIKey: PDZAINVROABVLP-SFEXQYDRSA-N
• XLogP: 16.59
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.23
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile?

The IUPAC name of 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile (CID 169297711) is 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile.

What is the SMILES notation for 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile?

The canonical SMILES for 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile is [2H]C(C)(C)c1ccc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)cc4)cc(CCc4ccc(-c5ccccn5)cc4)c3)c(-c3cc(C)c(-c4cc(C#N)ccc4C#N)c(C)c3)c2)nc1.

What is the InChIKey of 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile?

The InChIKey is PDZAINVROABVLP-SFEXQYDRSA-N. The full InChI is InChI=1S/C68H55N5/c1-45(2)57-30-32-67(73-44-57)55-29-31-62(63(41-55)58-35-46(3)68(47(4)36-58)64-40-52(42-69)23-28-56(64)43-70)61-12-6-5-11-60(61)59-38-50(17-15-48-19-24-53(25-20-48)65-13-7-9-33-71-65)37-51(39-59)18-16-49-21-26-54(27-22-49)66-14-8-10-34-72-66/h5-14,19-41,44-45H,15-18H2,1-4H3/i45D.

What are the key properties of 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile?

2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile has a molecular weight of 943.23 g/mol, XLogP of 16.59, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 169297711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).