6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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 165151318

About 6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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

6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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 165151318) has the molecular formula C68H42N8 and a molecular weight of 971.14 g/mol. Its IUPAC name is 6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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: 6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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: 165151318
• Molecular Formula: C68H42N8
• Molecular Weight: 971.14 g/mol
• Exact Mass: 970.35
• IUPAC Name: 6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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-c6ccc7nccnc7c6)nc(-c6ccccc6)n5)ccc43)cc(-c3ccccc3-c3ccc4nccnc4c3)n2)cc1
• InChI: InChI=1S/C68H42N8/c1-3-13-41(14-4-1)67-73-59(39-61(75-67)49-19-9-7-17-47(49)43-25-29-57-63(37-43)71-33-31-69-57)45-23-27-53-55(35-45)65-51-21-11-12-22-52(51)66(53)56-36-46(24-28-54(56)65)60-40-62(76-68(74-60)42-15-5-2-6-16-42)50-20-10-8-18-48(50)44-26-30-58-64(38-44)72-34-32-70-58/h1-40,65-66H
• InChIKey: DOBTVTCROCGIET-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 6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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 6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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 165151318) is 6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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 6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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 6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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-c6ccc7nccnc7c6)nc(-c6ccccc6)n5)ccc43)cc(-c3ccccc3-c3ccc4nccnc4c3)n2)cc1.

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

What are the key properties of 6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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?

6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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 6-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-quinoxalin-6-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 165151318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).