9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C164H102N12 — CID 161267821

About 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 161267821) has the molecular formula C164H102N12 and a molecular weight of 2240.70 g/mol. Its IUPAC name is 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 161267821
• Molecular Formula: C164H102N12
• Molecular Weight: 2240.70 g/mol
• Exact Mass: 2238.84
• IUPAC Name: 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)n2)cc1.c1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3cccc4ccccc34)nc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)n2)cc1
• InChI: InChI=1S/C43H26N4.C41H26N2.2C40H25N3/c1-2-15-29(16-3-1)41-44-42(35-23-12-17-27-13-4-6-18-30(27)35)46-43(45-41)47-37-24-11-10-22-36(37)39-38-31-19-7-5-14-28(31)25-26-33(38)32-20-8-9-21-34(32)40(39)47;1-3-13-27(14-4-1)30-25-36(29-16-5-2-6-17-29)42-38(26-30)43-37-22-12-11-21-35(37)40-39-31-18-8-7-15-28(31)23-24-33(39)32-19-9-10-20-34(32)41(40)43;1-3-14-27(15-4-1)34-25-35(28-16-5-2-6-17-28)42-40(41-34)43-36-22-12-11-21-33(36)38-37-29-18-8-7-13-26(29)23-24-31(37)30-19-9-10-20-32(30)39(38)43;1-3-14-27(15-4-1)34-25-36(42-40(41-34)28-16-5-2-6-17-28)43-35-22-12-11-21-33(35)38-37-29-18-8-7-13-26(29)23-24-31(37)30-19-9-10-20-32(30)39(38)43/h1-26H;1-26H;2*1-25H
• InChIKey: VDKNXJQGALZKFP-UHFFFAOYSA-N
• XLogP: 42.62
• TPSA: 122.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2240.70
LogP ≤ 5	42.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 161267821) is 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)n2)cc1.c1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3cccc4ccccc34)nc(-n3c4ccccc4c4c5c6ccccc6ccc5c5ccccc5c43)n2)cc1.

What is the InChIKey of 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The InChIKey is VDKNXJQGALZKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4.C41H26N2.2C40H25N3/c1-2-15-29(16-3-1)41-44-42(35-23-12-17-27-13-4-6-18-30(27)35)46-43(45-41)47-37-24-11-10-22-36(37)39-38-31-19-7-5-14-28(31)25-26-33(38)32-20-8-9-21-34(32)40(39)47;1-3-13-27(14-4-1)30-25-36(29-16-5-2-6-17-29)42-38(26-30)43-37-22-12-11-21-35(37)40-39-31-18-8-7-15-28(31)23-24-33(39)32-19-9-10-20-34(32)41(40)43;1-3-14-27(15-4-1)34-25-35(28-16-5-2-6-17-28)42-40(41-34)43-36-22-12-11-21-33(36)38-37-29-18-8-7-13-26(29)23-24-31(37)30-19-9-10-20-32(30)39(38)43;1-3-14-27(15-4-1)34-25-36(42-40(41-34)28-16-5-2-6-17-28)43-35-22-12-11-21-33(35)38-37-29-18-8-7-13-26(29)23-24-31(37)30-19-9-10-20-32(30)39(38)43/h1-26H;1-26H;2*1-25H.

What are the key properties of 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 2240.70 g/mol, XLogP of 42.62, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenyl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(2,6-diphenylpyrimidin-4-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 161267821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).