22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene

C39H25N3 — CID 134510233

About 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene

22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene (PubChem CID 134510233) has the molecular formula C39H25N3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
• PubChem CID: 134510233
• Molecular Formula: C39H25N3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.20
• IUPAC Name: 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc5cccc6c5c(c43)-c3ccccc3C6)n2)cc1
• InChI: InChI=1S/C39H25N3/c1-3-12-25(13-4-1)33-24-34(26-14-5-2-6-15-26)41-39(40-33)42-35-21-10-9-20-31(35)32-23-29-18-11-17-28-22-27-16-7-8-19-30(27)37(36(28)29)38(32)42/h1-21,23-24H,22H2
• InChIKey: KVYQPGIUIOCVSK-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene (CID 134510233) is 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc5cccc6c5c(c43)-c3ccccc3C6)n2)cc1.

What is the InChIKey of 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

The InChIKey is KVYQPGIUIOCVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3/c1-3-12-25(13-4-1)33-24-34(26-14-5-2-6-15-26)41-39(40-33)42-35-21-10-9-20-31(35)32-23-29-18-11-17-28-22-27-16-7-8-19-30(27)37(36(28)29)38(32)42/h1-21,23-24H,22H2.

What are the key properties of 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene has a molecular weight of 535.65 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4,6-diphenylpyrimidin-2-yl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 134510233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).