2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine

C58H36N4 — CID 134577231

About 2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine

2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine (PubChem CID 134577231) has the molecular formula C58H36N4 and a molecular weight of 788.95 g/mol. Its IUPAC name is 2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine.

Molecular Properties

• Compound Name: 2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine
• PubChem CID: 134577231
• Molecular Formula: C58H36N4
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.29
• IUPAC Name: 2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cccnc4)nc3)nc(-c3ccc4c5ccccc5c5ccccc5c5ccccc5c5c6ccccc6c6ccccc6c5c4c3)n2)cc1
• InChI: InChI=1S/C58H36N4/c1-2-15-37(16-3-1)54-34-55(40-29-31-53(60-36-40)39-17-14-32-59-35-39)62-58(61-54)38-28-30-48-44-21-7-5-19-42(44)41-18-4-6-20-43(41)45-22-8-11-25-49(45)56-50-26-12-9-23-46(50)47-24-10-13-27-51(47)57(56)52(48)33-38/h1-36H/b42-41-,45-43-,48-44-,56-49-,57-52-
• InChIKey: GLJOVQZILQOXOD-UJEKOVMOSA-N
• XLogP: 15.13
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	15.13
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-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?

The IUPAC name of 2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine (CID 134577231) is 2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine.

What is the SMILES notation for 2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?

The canonical SMILES for 2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccnc4)nc3)nc(-c3ccc4c5ccccc5c5ccccc5c5ccccc5c5c6ccccc6c6ccccc6c5c4c3)n2)cc1.

What is the InChIKey of 2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?

The InChIKey is GLJOVQZILQOXOD-UJEKOVMOSA-N. The full InChI is InChI=1S/C58H36N4/c1-2-15-37(16-3-1)54-34-55(40-29-31-53(60-36-40)39-17-14-32-59-35-39)62-58(61-54)38-28-30-48-44-21-7-5-19-42(44)41-18-4-6-20-43(41)45-22-8-11-25-49(45)56-50-26-12-9-23-46(50)47-24-10-13-27-51(47)57(56)52(48)33-38/h1-36H/b42-41-,45-43-,48-44-,56-49-,57-52-.

What are the key properties of 2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine?

2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine has a molecular weight of 788.95 g/mol, XLogP of 15.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-octacyclo[24.12.0.02,7.08,13.014,19.020,25.027,32.033,38]octatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37-nonadecaenyl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine is sourced from PubChem (CID 134577231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).