2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine

C53H31N3 — CID 167412222

About 2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine

2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 167412222) has the molecular formula C53H31N3 and a molecular weight of 709.85 g/mol. Its IUPAC name is 2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 167412222
• Molecular Formula: C53H31N3
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.25
• IUPAC Name: 2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c3)nc(-c3cccc4ccccc34)n2)cc1
• InChI: InChI=1S/C53H31N3/c1-2-12-36(13-3-1)51-54-52(56-53(55-51)45-24-7-14-32-11-4-5-20-41(32)45)39-19-6-18-37(29-39)40-30-38-28-27-35-16-9-22-43-42-21-8-15-33-25-26-34-17-10-23-44(49(34)47(33)42)46(31-40)50(38)48(35)43/h1-31H/b43-42-,46-44-
• InChIKey: JFQSQBKLSJFYSJ-RKAAUKNDSA-N
• XLogP: 14.05
• 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	14.05
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-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (CID 167412222) is 2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c3)nc(-c3cccc4ccccc34)n2)cc1.

What is the InChIKey of 2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The InChIKey is JFQSQBKLSJFYSJ-RKAAUKNDSA-N. The full InChI is InChI=1S/C53H31N3/c1-2-12-36(13-3-1)51-54-52(56-53(55-51)45-24-7-14-32-11-4-5-20-41(32)45)39-19-6-18-37(29-39)40-30-38-28-27-35-16-9-22-43-42-21-8-15-33-25-26-34-17-10-23-44(49(34)47(33)42)46(31-40)50(38)48(35)43/h1-31H/b43-42-,46-44-.

What are the key properties of 2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 709.85 g/mol, XLogP of 14.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167412222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).