22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene

C52H30N4O — CID 118634503

About 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene

22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene (PubChem CID 118634503) has the molecular formula C52H30N4O and a molecular weight of 726.84 g/mol. Its IUPAC name is 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene.

Molecular Properties

• Compound Name: 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene
• PubChem CID: 118634503
• Molecular Formula: C52H30N4O
• Molecular Weight: 726.84 g/mol
• Exact Mass: 726.24
• IUPAC Name: 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene
• SMILES: c1ccc(-c2cc(-c3ccc4c5cccc6c5c5c(c7oc8ccccc8c7c7c8ccccc8n(c4c3)c75)n6-c3ccccc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C52H30N4O/c1-4-15-31(16-5-1)39-30-40(54-52(53-39)32-17-6-2-7-18-32)33-27-28-35-36-23-14-25-42-45(36)48-49-46(37-21-10-12-24-41(37)56(49)43(35)29-33)47-38-22-11-13-26-44(38)57-51(47)50(48)55(42)34-19-8-3-9-20-34/h1-30H
• InChIKey: XIRRENDBVUGHQY-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 48.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.84
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene?

The IUPAC name of 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene (CID 118634503) is 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene.

What is the SMILES notation for 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene?

The canonical SMILES for 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene is c1ccc(-c2cc(-c3ccc4c5cccc6c5c5c(c7oc8ccccc8c7c7c8ccccc8n(c4c3)c75)n6-c3ccccc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene?

The InChIKey is XIRRENDBVUGHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4O/c1-4-15-31(16-5-1)39-30-40(54-52(53-39)32-17-6-2-7-18-32)33-27-28-35-36-23-14-25-42-45(36)48-49-46(37-21-10-12-24-41(37)56(49)43(35)29-33)47-38-22-11-13-26-44(38)57-51(47)50(48)55(42)34-19-8-3-9-20-34/h1-30H.

What are the key properties of 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene?

22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene has a molecular weight of 726.84 g/mol, XLogP of 13.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(2,6-diphenylpyrimidin-4-yl)-33-phenyl-4-oxa-19,33-diazanonacyclo[17.12.1.12,30.03,11.05,10.012,32.013,18.020,25.026,31]tritriaconta-1(32),2,5,7,9,11,13,15,17,20(25),21,23,26(31),27,29-pentadecaene is sourced from PubChem (CID 118634503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).