2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

C54H32N4 — CID 167412816

About 2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine

2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (PubChem CID 167412816) has the molecular formula C54H32N4 and a molecular weight of 736.88 g/mol. Its IUPAC name is 2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
• PubChem CID: 167412816
• Molecular Formula: C54H32N4
• Molecular Weight: 736.88 g/mol
• Exact Mass: 736.26
• IUPAC Name: 2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1
• InChI: InChI=1S/C54H32N4/c1-2-10-34(11-3-1)42-16-4-5-17-46(42)54-57-52(38-26-21-33(22-27-38)40-15-9-29-55-32-40)56-53(58-54)41-30-39-28-25-37-13-7-19-44-43-18-6-12-35-23-24-36-14-8-20-45(50(36)48(35)43)47(31-41)51(39)49(37)44/h1-32H/b44-43-,47-45-
• InChIKey: YLVUBSZJNQMUHG-QPXYLUKNSA-N
• XLogP: 13.96
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.88
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine (CID 167412816) is 2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1.

What is the InChIKey of 2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

The InChIKey is YLVUBSZJNQMUHG-QPXYLUKNSA-N. The full InChI is InChI=1S/C54H32N4/c1-2-10-34(11-3-1)42-16-4-5-17-46(42)54-57-52(38-26-21-33(22-27-38)40-15-9-29-55-32-40)56-53(58-54)41-30-39-28-25-37-13-7-19-44-43-18-6-12-35-23-24-36-14-8-20-45(50(36)48(35)43)47(31-41)51(39)49(37)44/h1-32H/b44-43-,47-45-.

What are the key properties of 2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine?

2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine has a molecular weight of 736.88 g/mol, XLogP of 13.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167412816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).