2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine

C56H35N3 — CID 137393205

About 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine

2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine (PubChem CID 137393205) has the molecular formula C56H35N3 and a molecular weight of 749.92 g/mol. Its IUPAC name is 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine
• PubChem CID: 137393205
• Molecular Formula: C56H35N3
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.28
• IUPAC Name: 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3C3(c4ccccc4)c4ccccc4-c4ccccc43)nc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)n2)cc1
• InChI: InChI=1S/C56H35N3/c1-3-19-36(20-4-1)53-57-54(46-31-15-18-34-51(46)56(37-21-5-2-6-22-37)49-32-16-13-27-42(49)43-28-14-17-33-50(43)56)59-55(58-53)48-35-47-40-25-8-7-23-38(40)39-24-9-11-29-44(39)52(47)45-30-12-10-26-41(45)48/h1-35H
• InChIKey: MNEALQUCZNQWOC-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine (CID 137393205) is 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3C3(c4ccccc4)c4ccccc4-c4ccccc43)nc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)n2)cc1.

What is the InChIKey of 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine?

The InChIKey is MNEALQUCZNQWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3/c1-3-19-36(20-4-1)53-57-54(46-31-15-18-34-51(46)56(37-21-5-2-6-22-37)49-32-16-13-27-42(49)43-28-14-17-33-50(43)56)59-55(58-53)48-35-47-40-25-8-7-23-38(40)39-24-9-11-29-44(39)52(47)45-30-12-10-26-41(45)48/h1-35H.

What are the key properties of 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine?

2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine has a molecular weight of 749.92 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 137393205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).