2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline

C₆₈H₄₂N₈ — CID 165151566

About 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline

2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline (PubChem CID 165151566) has the molecular formula C₆₈H₄₂N₈ and a molecular weight of 971.14 g/mol. Its IUPAC name is 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline.

Molecular Properties

• Compound Name: 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline
• PubChem CID: 165151566
• Molecular Formula: C₆₈H₄₂N₈
• Molecular Weight: 971.14 g/mol
• Exact Mass: 970.35
• IUPAC Name: 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5cc(-c6ccccc6-c6cnc7ccccc7n6)nc(-c6ccccc6)n5)ccc43)cc(-c3ccccc3-c3cnc4ccccc4n3)n2)cc1
• InChI: InChI=1S/C68H42N8/c1-3-17-41(18-4-1)67-73-59(37-61(75-67)45-21-7-9-23-47(45)63-39-69-55-27-13-15-29-57(55)71-63)43-31-33-51-53(35-43)65-49-25-11-12-26-50(49)66(51)54-36-44(32-34-52(54)65)60-38-62(76-68(74-60)42-19-5-2-6-20-42)46-22-8-10-24-48(46)64-40-70-56-28-14-16-30-58(56)72-64/h1-40,65-66H
• InChIKey: JNLIFCZQUJAMCD-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.14
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline?

The IUPAC name of 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline (CID 165151566) is 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline.

What is the SMILES notation for 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline?

The canonical SMILES for 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline is c1ccc(-c2nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5cc(-c6ccccc6-c6cnc7ccccc7n6)nc(-c6ccccc6)n5)ccc43)cc(-c3ccccc3-c3cnc4ccccc4n3)n2)cc1.

What is the InChIKey of 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline?

The InChIKey is JNLIFCZQUJAMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42N8/c1-3-17-41(18-4-1)67-73-59(37-61(75-67)45-21-7-9-23-47(45)63-39-69-55-27-13-15-29-57(55)71-63)43-31-33-51-53(35-43)65-49-25-11-12-26-50(49)66(51)54-36-44(32-34-52(54)65)60-38-62(76-68(74-60)42-19-5-2-6-20-42)46-22-8-10-24-48(46)64-40-70-56-28-14-16-30-58(56)72-64/h1-40,65-66H.

What are the key properties of 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline?

2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline has a molecular weight of 971.14 g/mol, XLogP of 15.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-2-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinoxaline is sourced from PubChem (CID 165151566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165151566 — identifiers, structure, computed properties (public domain)

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