11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene

C44H28N4 — CID 163521208

About 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene

11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene (PubChem CID 163521208) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene
• PubChem CID: 163521208
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene
• SMILES: C1=c2c(n3c4ccccc4n4c5ccccc5c5c6cc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc6c2c3c54)=CCC1
• InChI: InChI=1S/C44H28N4/c1-3-13-27(14-4-1)34-26-35(28-15-5-2-6-16-28)46-44(45-34)29-23-24-30-33(25-29)41-32-18-8-10-20-37(32)48-39-22-12-11-21-38(39)47-36-19-9-7-17-31(36)40(30)42(47)43(41)48/h1-6,8,10-26H,7,9H2
• InChIKey: DKYSPCPAJMUPOI-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 34.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene?

The IUPAC name of 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene (CID 163521208) is 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene.

What is the SMILES notation for 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene?

The canonical SMILES for 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene is C1=c2c(n3c4ccccc4n4c5ccccc5c5c6cc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc6c2c3c54)=CCC1.

What is the InChIKey of 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene?

The InChIKey is DKYSPCPAJMUPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-3-13-27(14-4-1)34-26-35(28-15-5-2-6-16-28)46-44(45-34)29-23-24-30-33(25-29)41-32-18-8-10-20-37(32)48-39-22-12-11-21-38(39)47-36-19-9-7-17-31(36)40(30)42(47)43(41)48/h1-6,8,10-26H,7,9H2.

What are the key properties of 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene?

11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene has a molecular weight of 612.74 g/mol, XLogP of 9.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4,6-diphenylpyrimidin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2,4,6,8(29),9(14),10,12,15(30),16,20,23,25,27-tridecaene is sourced from PubChem (CID 163521208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).