2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine

C52H35N3 — CID 118426939

About 2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine

2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine (PubChem CID 118426939) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
• PubChem CID: 118426939
• Molecular Formula: C52H35N3
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.28
• IUPAC Name: 2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
• SMILES: CC1(C)c2cc(-c3ccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc3)ccc2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C52H35N3/c1-52(2)46-31-36(29-30-45(46)47-41-21-9-7-19-39(41)40-20-8-10-22-42(40)48(47)52)32-25-27-35(28-26-32)49-53-50(43-23-11-15-33-13-3-5-17-37(33)43)55-51(54-49)44-24-12-16-34-14-4-6-18-38(34)44/h3-31H,1-2H3
• InChIKey: YQZFTBASTSIYPH-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	13.46
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-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The IUPAC name of 2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine (CID 118426939) is 2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The canonical SMILES for 2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine is CC1(C)c2cc(-c3ccc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc3)ccc2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The InChIKey is YQZFTBASTSIYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-52(2)46-31-36(29-30-45(46)47-41-21-9-7-19-39(41)40-20-8-10-22-42(40)48(47)52)32-25-27-35(28-26-32)49-53-50(43-23-11-15-33-13-3-5-17-37(33)43)55-51(54-49)44-24-12-16-34-14-4-6-18-38(34)44/h3-31H,1-2H3.

What are the key properties of 2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine has a molecular weight of 701.87 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 118426939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).