3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline

C68H42N8 — CID 165151053

About 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline

3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline (PubChem CID 165151053) has the molecular formula C68H42N8 and a molecular weight of 971.14 g/mol. Its IUPAC name is 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline
• PubChem CID: 165151053
• Molecular Formula: C68H42N8
• Molecular Weight: 971.14 g/mol
• Exact Mass: 970.35
• IUPAC Name: 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cnc5ccccc5c4)cc3)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7cnc8ccccc8c7)cc6)n5)ccc43)n2)cc1
• InChI: InChI=1S/C68H42N8/c1-3-13-43(14-4-1)63-71-65(45-27-23-41(24-28-45)51-35-47-17-7-11-21-59(47)69-39-51)75-67(73-63)49-31-33-55-57(37-49)61-53-19-9-10-20-54(53)62(55)58-38-50(32-34-56(58)61)68-74-64(44-15-5-2-6-16-44)72-66(76-68)46-29-25-42(26-30-46)52-36-48-18-8-12-22-60(48)70-40-52/h1-40,61-62H
• InChIKey: DIOXGTBFMANRLR-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 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline?

The IUPAC name of 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline (CID 165151053) is 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline.

What is the SMILES notation for 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline?

The canonical SMILES for 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline is c1ccc(-c2nc(-c3ccc(-c4cnc5ccccc5c4)cc3)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7cnc8ccccc8c7)cc6)n5)ccc43)n2)cc1.

What is the InChIKey of 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline?

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

What are the key properties of 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline?

3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline 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 3-[4-[4-phenyl-6-[11-[4-phenyl-6-(4-quinolin-3-ylphenyl)-1,3,5-triazin-2-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]-1,3,5-triazin-2-yl]phenyl]quinoline is sourced from PubChem (CID 165151053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).