4-[2-[4-[2-[11-[2-[4-[2-(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 165151646

About 4-[2-[4-[2-[11-[2-[4-[2-(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-[2-[4-[2-[11-[2-[4-[2-(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 165151646) has the molecular formula C76H46N8 and a molecular weight of 1071.26 g/mol. Its IUPAC name is 4-[2-[4-[2-[11-[2-[4-[2-(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-[2-[4-[2-[11-[2-[4-[2-(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: 165151646
• Molecular Formula: C76H46N8
• Molecular Weight: 1071.26 g/mol
• Exact Mass: 1070.38
• IUPAC Name: 4-[2-[4-[2-[11-[2-[4-[2-(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(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5ccccc5-c5nc(-c6ccccc6)nc(-c6ccccc6-c6ccc(C#N)cc6)n5)ccc43)n2)cc1
• InChI: InChI=1S/C76H46N8/c1-78-54-40-36-49(37-41-54)56-23-9-15-29-64(56)74-80-72(51-20-6-3-7-21-51)82-76(84-74)66-31-17-11-25-58(66)53-39-43-62-68(45-53)70-60-27-13-12-26-59(60)69(62)67-44-52(38-42-61(67)70)57-24-10-16-30-65(57)75-81-71(50-18-4-2-5-19-50)79-73(83-75)63-28-14-8-22-55(63)48-34-32-47(46-77)33-35-48/h2-45,69-70H
• InChIKey: XKXQEUPUJRSGFC-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-[2-[4-[2-[11-[2-[4-[2-(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-[2-[4-[2-[11-[2-[4-[2-(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 165151646) is 4-[2-[4-[2-[11-[2-[4-[2-(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-[2-[4-[2-[11-[2-[4-[2-(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-[2-[4-[2-[11-[2-[4-[2-(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(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5ccccc5-c5nc(-c6ccccc6)nc(-c6ccccc6-c6ccc(C#N)cc6)n5)ccc43)n2)cc1.

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

What are the key properties of 4-[2-[4-[2-[11-[2-[4-[2-(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-[2-[4-[2-[11-[2-[4-[2-(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-[2-[4-[2-[11-[2-[4-[2-(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 165151646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).