4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile

C58H32N4O — CID 167412075

About 4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile

4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 167412075) has the molecular formula C58H32N4O and a molecular weight of 800.92 g/mol. Its IUPAC name is 4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 167412075
• Molecular Formula: C58H32N4O
• Molecular Weight: 800.92 g/mol
• Exact Mass: 800.26
• IUPAC Name: 4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc(-c3nc(-c4cccc(-c5cc6ccccc6o5)c4)nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)n3)c2)cc1
• InChI: InChI=1S/C58H32N4O/c59-33-34-20-22-35(23-21-34)39-12-3-14-43(28-39)56-60-57(44-15-4-13-40(29-44)51-32-41-8-1-2-19-50(41)63-51)62-58(61-56)45-30-42-27-26-38-10-6-17-47-46-16-5-9-36-24-25-37-11-7-18-48(54(37)52(36)46)49(31-45)55(42)53(38)47/h1-32H/b47-46-,49-48-
• InChIKey: OMMMPRQUKZYKBU-XYIGNXAYSA-N
• XLogP: 15.18
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.92
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 167412075) is 4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3nc(-c4cccc(-c5cc6ccccc6o5)c4)nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)n3)c2)cc1.

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

The InChIKey is OMMMPRQUKZYKBU-XYIGNXAYSA-N. The full InChI is InChI=1S/C58H32N4O/c59-33-34-20-22-35(23-21-34)39-12-3-14-43(28-39)56-60-57(44-15-4-13-40(29-44)51-32-41-8-1-2-19-50(41)63-51)62-58(61-56)45-30-42-27-26-38-10-6-17-47-46-16-5-9-36-24-25-37-11-7-18-48(54(37)52(36)46)49(31-45)55(42)53(38)47/h1-32H/b47-46-,49-48-.

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

4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 800.92 g/mol, XLogP of 15.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-(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)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 167412075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).