23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

C147H91N13 — CID 159644664

About 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 159644664) has the molecular formula C147H91N13 and a molecular weight of 2039.44 g/mol. Its IUPAC name is 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

• Compound Name: 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
• PubChem CID: 159644664
• Molecular Formula: C147H91N13
• Molecular Weight: 2039.44 g/mol
• Exact Mass: 2037.75
• IUPAC Name: 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
• SMILES: c1ccc(-c2cc(-c3ccccn3)nc(-n3c4ccccc4c4cc5c6ccccc6c6ccccc6c5cc43)c2)cc1.c1ccc(-c2cnc(-n3c4ccccc4c4cc5c6ccccc6c6ccccc6c5cc43)cn2)cc1.c1ccc(-c2ncc(-n3c4ccccc4c4cc5c6ccccc6c6ccccc6c5cc43)cn2)cc1.c1cncc(-c2cc(-n3c4ccccc4c4cc5c6ccccc6c6ccccc6c5cc43)cc(-c3cccnc3)n2)c1
• InChI: InChI=1S/C40H25N3.C39H24N4.2C34H21N3/c1-2-12-26(13-3-1)27-22-37(36-19-10-11-21-41-36)42-40(23-27)43-38-20-9-8-18-32(38)35-24-33-30-16-6-4-14-28(30)29-15-5-7-17-31(29)34(33)25-39(35)43;1-3-13-30-28(11-1)29-12-2-4-14-31(29)34-22-39-35(21-33(30)34)32-15-5-6-16-38(32)43(39)27-19-36(25-9-7-17-40-23-25)42-37(20-27)26-10-8-18-41-24-26;1-2-10-22(11-3-1)34-35-20-23(21-36-34)37-32-17-9-8-16-28(32)31-18-29-26-14-6-4-12-24(26)25-13-5-7-15-27(25)30(29)19-33(31)37;1-2-10-22(11-3-1)31-20-36-34(21-35-31)37-32-17-9-8-16-27(32)30-18-28-25-14-6-4-12-23(25)24-13-5-7-15-26(24)29(28)19-33(30)37/h1-25H;1-24H;2*1-21H
• InChIKey: MQUNAHULPGQGGK-UHFFFAOYSA-N
• XLogP: 37.53
• TPSA: 135.73 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2039.44
LogP ≤ 5	37.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

The IUPAC name of 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (CID 159644664) is 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.

What is the SMILES notation for 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

The canonical SMILES for 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is c1ccc(-c2cc(-c3ccccn3)nc(-n3c4ccccc4c4cc5c6ccccc6c6ccccc6c5cc43)c2)cc1.c1ccc(-c2cnc(-n3c4ccccc4c4cc5c6ccccc6c6ccccc6c5cc43)cn2)cc1.c1ccc(-c2ncc(-n3c4ccccc4c4cc5c6ccccc6c6ccccc6c5cc43)cn2)cc1.c1cncc(-c2cc(-n3c4ccccc4c4cc5c6ccccc6c6ccccc6c5cc43)cc(-c3cccnc3)n2)c1.

What is the InChIKey of 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

The InChIKey is MQUNAHULPGQGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3.C39H24N4.2C34H21N3/c1-2-12-26(13-3-1)27-22-37(36-19-10-11-21-41-36)42-40(23-27)43-38-20-9-8-18-32(38)35-24-33-30-16-6-4-14-28(30)29-15-5-7-17-31(29)34(33)25-39(35)43;1-3-13-30-28(11-1)29-12-2-4-14-31(29)34-22-39-35(21-33(30)34)32-15-5-6-16-38(32)43(39)27-19-36(25-9-7-17-40-23-25)42-37(20-27)26-10-8-18-41-24-26;1-2-10-22(11-3-1)34-35-20-23(21-36-34)37-32-17-9-8-16-28(32)31-18-29-26-14-6-4-12-24(26)25-13-5-7-15-27(25)30(29)19-33(31)37;1-2-10-22(11-3-1)31-20-36-34(21-35-31)37-32-17-9-8-16-27(32)30-18-28-25-14-6-4-12-23(25)24-13-5-7-15-26(24)29(28)19-33(30)37/h1-25H;1-24H;2*1-21H.

What are the key properties of 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 2039.44 g/mol, XLogP of 37.53, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(2,6-dipyridin-3-yl-4-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(5-phenylpyrazin-2-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23-(2-phenylpyrimidin-5-yl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 159644664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).