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

C61H37N3 — CID 167413166

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

2-[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]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 167413166) has the molecular formula C61H37N3 and a molecular weight of 811.99 g/mol. Its IUPAC name is 2-[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]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[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]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 167413166
• Molecular Formula: C61H37N3
• Molecular Weight: 811.99 g/mol
• Exact Mass: 811.30
• IUPAC Name: 2-[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]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccccc3-c3cccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c3)n2)cc1
• InChI: InChI=1S/C61H37N3/c1-3-15-38(16-4-1)47-24-7-9-26-52(47)60-62-59(42-17-5-2-6-18-42)63-61(64-60)53-27-10-8-25-48(53)44-23-11-22-43(35-44)46-36-45-34-33-41-20-13-29-50-49-28-12-19-39-31-32-40-21-14-30-51(57(40)55(39)49)54(37-46)58(45)56(41)50/h1-37H/b50-49-,54-51-
• InChIKey: XBAIOYUMLAKJHB-DULWHMMMSA-N
• XLogP: 16.23
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.99
LogP ≤ 5	16.23
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-[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]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[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]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 167413166) is 2-[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]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[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]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccccc3-c3cccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c3)n2)cc1.

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

The InChIKey is XBAIOYUMLAKJHB-DULWHMMMSA-N. The full InChI is InChI=1S/C61H37N3/c1-3-15-38(16-4-1)47-24-7-9-26-52(47)60-62-59(42-17-5-2-6-18-42)63-61(64-60)53-27-10-8-25-48(53)44-23-11-22-43(35-44)46-36-45-34-33-41-20-13-29-50-49-28-12-19-39-31-32-40-21-14-30-51(57(40)55(39)49)54(37-46)58(45)56(41)50/h1-37H/b50-49-,54-51-.

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

2-[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]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 811.99 g/mol, XLogP of 16.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167413166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).