2-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine

C53H31N3 — CID 137393164

About 2-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine

2-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 137393164) has the molecular formula C53H31N3 and a molecular weight of 709.85 g/mol. Its IUPAC name is 2-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 137393164
• Molecular Formula: C53H31N3
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.25
• IUPAC Name: 2-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3cc4c5c(cccc5c3)-c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C53H31N3/c1-2-13-33(14-3-1)51-54-52(56-53(55-51)36-29-35-15-12-24-43-39-18-5-7-20-41(39)47(30-36)49(35)43)34-27-25-32(26-28-34)46-31-48-40-19-6-4-16-37(40)38-17-8-10-22-44(38)50(48)45-23-11-9-21-42(45)46/h1-31H
• InChIKey: IOZISYPDPSGGGT-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	13.95
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-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine (CID 137393164) is 2-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3cc4c5c(cccc5c3)-c3ccccc3-4)n2)cc1.

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

The InChIKey is IOZISYPDPSGGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3/c1-2-13-33(14-3-1)51-54-52(56-53(55-51)36-29-35-15-12-24-43-39-18-5-7-20-41(39)47(30-36)49(35)43)34-27-25-32(26-28-34)46-31-48-40-19-6-4-16-37(40)38-17-8-10-22-44(38)50(48)45-23-11-9-21-42(45)46/h1-31H.

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

2-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 709.85 g/mol, XLogP of 13.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoranthen-2-yl-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 137393164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).