4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile

C76H46N8 — CID 165150656

About 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile

4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile (PubChem CID 165150656) has the molecular formula C76H46N8 and a molecular weight of 1071.26 g/mol. Its IUPAC name is 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 165150656
• Molecular Formula: C76H46N8
• Molecular Weight: 1071.26 g/mol
• Exact Mass: 1070.38
• IUPAC Name: 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6c(c5)C5c7ccccc7C6c6cc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9cccc(-c%10ccc(C#N)cc%10)c9)n8)c7)ccc65)c4)n3)c2)cc1
• InChI: InChI=1S/C76H46N8/c1-78-62-36-32-49(33-37-62)53-19-11-23-59(41-53)74-80-72(51-16-6-3-7-17-51)82-76(84-74)61-25-13-21-55(43-61)57-35-39-66-68(45-57)70-64-27-9-8-26-63(64)69(66)67-44-56(34-38-65(67)70)54-20-12-24-60(42-54)75-81-71(50-14-4-2-5-15-50)79-73(83-75)58-22-10-18-52(40-58)48-30-28-47(46-77)29-31-48/h2-45,69-70H
• InChIKey: ZGQJONSTHYVITL-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 105.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.26
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile (CID 165150656) is 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6c(c5)C5c7ccccc7C6c6cc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9cccc(-c%10ccc(C#N)cc%10)c9)n8)c7)ccc65)c4)n3)c2)cc1.

What is the InChIKey of 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is ZGQJONSTHYVITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46N8/c1-78-62-36-32-49(33-37-62)53-19-11-23-59(41-53)74-80-72(51-16-6-3-7-17-51)82-76(84-74)61-25-13-21-55(43-61)57-35-39-66-68(45-57)70-64-27-9-8-26-63(64)69(66)67-44-56(34-38-65(67)70)54-20-12-24-60(42-54)75-81-71(50-14-4-2-5-15-50)79-73(83-75)58-22-10-18-52(40-58)48-30-28-47(46-77)29-31-48/h2-45,69-70H.

What are the key properties of 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile?

4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1071.26 g/mol, XLogP of 18.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3-[11-[3-[4-[3-(4-isocyanophenyl)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-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 165150656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).