3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene

C108H75N9 — CID 159675647

About 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene

3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene (PubChem CID 159675647) has the molecular formula C108H75N9 and a molecular weight of 1498.85 g/mol. Its IUPAC name is 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene.

Molecular Properties

• Compound Name: 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
• PubChem CID: 159675647
• Molecular Formula: C108H75N9
• Molecular Weight: 1498.85 g/mol
• Exact Mass: 1497.61
• IUPAC Name: 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(c43)-c3ccccc3CC5)n2)cc1.c1ccc(-c2cc(-n3c4ccccc4c4ccc5c(c43)-c3ccccc3CC5)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(c43)-c3ccccc3CC5)n2)cc1
• InChI: InChI=1S/C37H26N2.C36H25N3.C35H24N4/c1-3-12-26(13-4-1)33-23-29(24-34(38-33)27-14-5-2-6-15-27)39-35-18-10-9-17-31(35)32-22-21-28-20-19-25-11-7-8-16-30(25)36(28)37(32)39;1-3-12-25(13-4-1)31-23-32(26-14-5-2-6-15-26)38-36(37-31)39-33-18-10-9-17-29(33)30-22-21-27-20-19-24-11-7-8-16-28(24)34(27)35(30)39;1-3-12-25(13-4-1)33-36-34(26-14-5-2-6-15-26)38-35(37-33)39-30-18-10-9-17-28(30)29-22-21-24-20-19-23-11-7-8-16-27(23)31(24)32(29)39/h1-18,21-24H,19-20H2;1-18,21-23H,19-20H2;1-18,21-22H,19-20H2
• InChIKey: MUOIAAQQMSCIIW-UHFFFAOYSA-N
• XLogP: 26.02
• TPSA: 92.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1498.85
LogP ≤ 5	26.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?

The IUPAC name of 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene (CID 159675647) is 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene.

What is the SMILES notation for 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?

The canonical SMILES for 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(c43)-c3ccccc3CC5)n2)cc1.c1ccc(-c2cc(-n3c4ccccc4c4ccc5c(c43)-c3ccccc3CC5)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(c43)-c3ccccc3CC5)n2)cc1.

What is the InChIKey of 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?

The InChIKey is MUOIAAQQMSCIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2.C36H25N3.C35H24N4/c1-3-12-26(13-4-1)33-23-29(24-34(38-33)27-14-5-2-6-15-27)39-35-18-10-9-17-31(35)32-22-21-28-20-19-25-11-7-8-16-30(25)36(28)37(32)39;1-3-12-25(13-4-1)31-23-32(26-14-5-2-6-15-26)38-36(37-31)39-33-18-10-9-17-29(33)30-22-21-27-20-19-24-11-7-8-16-28(24)34(27)35(30)39;1-3-12-25(13-4-1)33-36-34(26-14-5-2-6-15-26)38-35(37-33)39-30-18-10-9-17-28(30)29-22-21-24-20-19-23-11-7-8-16-27(23)31(24)32(29)39/h1-18,21-24H,19-20H2;1-18,21-23H,19-20H2;1-18,21-22H,19-20H2.

What are the key properties of 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?

3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene has a molecular weight of 1498.85 g/mol, XLogP of 26.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene is sourced from PubChem (CID 159675647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).