4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile

C85H101N5 — CID 118345620

About 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile

4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile (PubChem CID 118345620) has the molecular formula C85H101N5 and a molecular weight of 1192.78 g/mol. Its IUPAC name is 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile
• PubChem CID: 118345620
• Molecular Formula: C85H101N5
• Molecular Weight: 1192.78 g/mol
• Exact Mass: 1191.81
• IUPAC Name: 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile
• SMILES: CCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5cc(-c6cccc(-c7ccc(C)cc7)c6)nc(-c6ccccc6)n5)cc4)cc3CCCCCCCC)nc(-c3ccc(C#N)cc3)n2)c(CCCCCCCC)cc1C
• InChI: InChI=1S/C85H101N5/c1-7-11-15-19-23-28-37-71-57-78(73(55-64(71)6)38-29-24-20-16-12-8-2)82-61-83(90-85(89-82)70-49-45-65(62-86)46-50-70)79-59-74(39-30-25-21-17-13-9-3)77(58-75(79)40-31-26-22-18-14-10-4)67-51-53-68(54-52-67)80-60-81(88-84(87-80)69-35-32-27-33-36-69)76-42-34-41-72(56-76)66-47-43-63(5)44-48-66/h27,32-36,41-61H,7-26,28-31,37-40H2,1-6H3
• InChIKey: GLEFNEDXPRMHRX-UHFFFAOYSA-N
• XLogP: 24.70
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.78
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile (CID 118345620) is 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile is CCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5cc(-c6cccc(-c7ccc(C)cc7)c6)nc(-c6ccccc6)n5)cc4)cc3CCCCCCCC)nc(-c3ccc(C#N)cc3)n2)c(CCCCCCCC)cc1C.

What is the InChIKey of 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile?

The InChIKey is GLEFNEDXPRMHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H101N5/c1-7-11-15-19-23-28-37-71-57-78(73(55-64(71)6)38-29-24-20-16-12-8-2)82-61-83(90-85(89-82)70-49-45-65(62-86)46-50-70)79-59-74(39-30-25-21-17-13-9-3)77(58-75(79)40-31-26-22-18-14-10-4)67-51-53-68(54-52-67)80-60-81(88-84(87-80)69-35-32-27-33-36-69)76-42-34-41-72(56-76)66-47-43-63(5)44-48-66/h27,32-36,41-61H,7-26,28-31,37-40H2,1-6H3.

What are the key properties of 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile?

4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile has a molecular weight of 1192.78 g/mol, XLogP of 24.70, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 118345620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).