22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene

C120H72N12OS2 — CID 157051484

About 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene

22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene (PubChem CID 157051484) has the molecular formula C120H72N12OS2 and a molecular weight of 1762.11 g/mol. Its IUPAC name is 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene.

Molecular Properties

• Compound Name: 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene
• PubChem CID: 157051484
• Molecular Formula: C120H72N12OS2
• Molecular Weight: 1762.11 g/mol
• Exact Mass: 1760.54
• IUPAC Name: 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene
• SMILES: c1cncc(-c2cc(-c3cccnc3)cc(N3c4ccccc4-n4c5ccc6c7ccccc7oc6c5c5cccc3c54)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(N3c4ccccc4-n4c5ccc6c7ccccc7sc6c5c5cccc3c54)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(N3c4ccccc4-n4c5ccc6sc7ccccc7c6c5c5cccc3c54)c2)c1
• InChI: InChI=1S/C40H24N4O.2C40H24N4S/c2*1-4-15-37-30(10-1)31-16-17-35-38(40(31)45-37)32-11-5-14-36-39(32)44(35)34-13-3-2-12-33(34)43(36)29-21-27(25-8-6-18-41-23-25)20-28(22-29)26-9-7-19-42-24-26;1-4-15-36-30(10-1)39-37(45-36)17-16-34-38(39)31-11-5-14-35-40(31)44(34)33-13-3-2-12-32(33)43(35)29-21-27(25-8-6-18-41-23-25)20-28(22-29)26-9-7-19-42-24-26/h3*1-24H
• InChIKey: AAGKVXBGBZTESK-UHFFFAOYSA-N
• XLogP: 32.71
• TPSA: 114.99 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.11
LogP ≤ 5	32.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene?

The IUPAC name of 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene (CID 157051484) is 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene.

What is the SMILES notation for 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene?

The canonical SMILES for 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene is c1cncc(-c2cc(-c3cccnc3)cc(N3c4ccccc4-n4c5ccc6c7ccccc7oc6c5c5cccc3c54)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(N3c4ccccc4-n4c5ccc6c7ccccc7sc6c5c5cccc3c54)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(N3c4ccccc4-n4c5ccc6sc7ccccc7c6c5c5cccc3c54)c2)c1.

What is the InChIKey of 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene?

The InChIKey is AAGKVXBGBZTESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O.2C40H24N4S/c2*1-4-15-37-30(10-1)31-16-17-35-38(40(31)45-37)32-11-5-14-36-39(32)44(35)34-13-3-2-12-33(34)43(36)29-21-27(25-8-6-18-41-23-25)20-28(22-29)26-9-7-19-42-24-26;1-4-15-36-30(10-1)39-37(45-36)17-16-34-38(39)31-11-5-14-35-40(31)44(34)33-13-3-2-12-32(33)43(35)29-21-27(25-8-6-18-41-23-25)20-28(22-29)26-9-7-19-42-24-26/h3*1-24H.

What are the key properties of 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene?

22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene has a molecular weight of 1762.11 g/mol, XLogP of 32.71, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(3,5-dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene is sourced from PubChem (CID 157051484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).