2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine

C58H36N6 — CID 165150976

About 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine

2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine (PubChem CID 165150976) has the molecular formula C58H36N6 and a molecular weight of 816.97 g/mol. Its IUPAC name is 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine
• PubChem CID: 165150976
• Molecular Formula: C58H36N6
• Molecular Weight: 816.97 g/mol
• Exact Mass: 816.30
• IUPAC Name: 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)C5c7ccccc7C6c6cc(-c7cnc(-c8ccccc8)cn7)ccc65)cc4)n3)c2)cc1
• InChI: InChI=1S/C58H36N6/c1-59-45-27-23-37(24-28-45)41-15-10-16-44(31-41)58-63-56(39-13-6-3-7-14-39)62-57(64-58)40-21-19-36(20-22-40)42-25-29-48-50(32-42)54-46-17-8-9-18-47(46)55(48)51-33-43(26-30-49(51)54)53-35-60-52(34-61-53)38-11-4-2-5-12-38/h2-35,54-55H
• InChIKey: HKZJAPYFAOMNAF-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 68.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.97
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine?

The IUPAC name of 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine (CID 165150976) is 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine is [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)C5c7ccccc7C6c6cc(-c7cnc(-c8ccccc8)cn7)ccc65)cc4)n3)c2)cc1.

What is the InChIKey of 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine?

The InChIKey is HKZJAPYFAOMNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N6/c1-59-45-27-23-37(24-28-45)41-15-10-16-44(31-41)58-63-56(39-13-6-3-7-14-39)62-57(64-58)40-21-19-36(20-22-40)42-25-29-48-50(32-42)54-46-17-8-9-18-47(46)55(48)51-33-43(26-30-49(51)54)53-35-60-52(34-61-53)38-11-4-2-5-12-38/h2-35,54-55H.

What are the key properties of 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine?

2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine has a molecular weight of 816.97 g/mol, XLogP of 13.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-isocyanophenyl)phenyl]-4-phenyl-6-[4-[11-(5-phenylpyrazin-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]phenyl]-1,3,5-triazine is sourced from PubChem (CID 165150976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).