2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine

C78H48N6O2 — CID 165151243

About 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine

2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 165151243) has the molecular formula C78H48N6O2 and a molecular weight of 1101.28 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 165151243
• Molecular Formula: C78H48N6O2
• Molecular Weight: 1101.28 g/mol
• Exact Mass: 1100.38
• IUPAC Name: 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccc(-c9coc%10ccccc9%10)cc8)n7)cc6)ccc54)cc3)nc(-c3ccc(-c4coc5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C78H48N6O2/c1-3-13-51(14-4-1)73-79-75(83-77(81-73)55-35-27-49(28-36-55)67-45-85-69-21-11-9-17-59(67)69)53-31-23-47(24-32-53)57-39-41-63-65(43-57)71-61-19-7-8-20-62(61)72(63)66-44-58(40-42-64(66)71)48-25-33-54(34-26-48)76-80-74(52-15-5-2-6-16-52)82-78(84-76)56-37-29-50(30-38-56)68-46-86-70-22-12-10-18-60(68)70/h1-46,71-72H
• InChIKey: BMLMIKRFGINKLU-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.28
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine (CID 165151243) is 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccc(-c9coc%10ccccc9%10)cc8)n7)cc6)ccc54)cc3)nc(-c3ccc(-c4coc5ccccc45)cc3)n2)cc1.

What is the InChIKey of 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is BMLMIKRFGINKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N6O2/c1-3-13-51(14-4-1)73-79-75(83-77(81-73)55-35-27-49(28-36-55)67-45-85-69-21-11-9-17-59(67)69)53-31-23-47(24-32-53)57-39-41-63-65(43-57)71-61-19-7-8-20-62(61)72(63)66-44-58(40-42-64(66)71)48-25-33-54(34-26-48)76-80-74(52-15-5-2-6-16-52)82-78(84-76)56-37-29-50(30-38-56)68-46-86-70-22-12-10-18-60(68)70/h1-46,71-72H.

What are the key properties of 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine?

2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 1101.28 g/mol, XLogP of 19.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-benzofuran-3-yl)phenyl]-4-[4-[11-[4-[4-[4-(1-benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 165151243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).