20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene

C168H104N8O2S2 — CID 157178128

About 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene

20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene (PubChem CID 157178128) has the molecular formula C168H104N8O2S2 and a molecular weight of 2330.87 g/mol. Its IUPAC name is 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene
• PubChem CID: 157178128
• Molecular Formula: C168H104N8O2S2
• Molecular Weight: 2330.87 g/mol
• Exact Mass: 2328.77
• IUPAC Name: 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4-n4c5c3cccc5c3ccc5c6ccccc6oc5c34)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4-n4c5c3cccc5c3ccc5c6ccccc6sc5c34)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4-n4c5c3cccc5c3ccc5oc6ccccc6c5c34)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4-n4c5c3cccc5c3ccc5sc6ccccc6c5c34)c2)cc1
• InChI: InChI=1S/2C42H26N2O.2C42H26N2S/c1-3-12-27(13-4-1)29-24-30(28-14-5-2-6-15-28)26-31(25-29)43-35-18-8-9-19-36(35)44-41-32(17-11-20-37(41)43)33-22-23-39-40(42(33)44)34-16-7-10-21-38(34)45-39;1-3-12-27(13-4-1)29-24-30(28-14-5-2-6-15-28)26-31(25-29)43-36-18-8-9-19-37(36)44-40-33(17-11-20-38(40)43)34-22-23-35-32-16-7-10-21-39(32)45-42(35)41(34)44;1-3-12-27(13-4-1)29-24-30(28-14-5-2-6-15-28)26-31(25-29)43-35-18-8-9-19-36(35)44-41-32(17-11-20-37(41)43)33-22-23-39-40(42(33)44)34-16-7-10-21-38(34)45-39;1-3-12-27(13-4-1)29-24-30(28-14-5-2-6-15-28)26-31(25-29)43-36-18-8-9-19-37(36)44-40-33(17-11-20-38(40)43)34-22-23-35-32-16-7-10-21-39(32)45-42(35)41(34)44/h4*1-26H
• InChIKey: AOGIQWHKMBHKAG-UHFFFAOYSA-N
• XLogP: 48.14
• TPSA: 58.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2330.87
LogP ≤ 5	48.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene?

The IUPAC name of 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene (CID 157178128) is 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene.

What is the SMILES notation for 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene?

The canonical SMILES for 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene is c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4-n4c5c3cccc5c3ccc5c6ccccc6oc5c34)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4-n4c5c3cccc5c3ccc5c6ccccc6sc5c34)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4-n4c5c3cccc5c3ccc5oc6ccccc6c5c34)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4-n4c5c3cccc5c3ccc5sc6ccccc6c5c34)c2)cc1.

What is the InChIKey of 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene?

The InChIKey is AOGIQWHKMBHKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H26N2O.2C42H26N2S/c1-3-12-27(13-4-1)29-24-30(28-14-5-2-6-15-28)26-31(25-29)43-35-18-8-9-19-36(35)44-41-32(17-11-20-37(41)43)33-22-23-39-40(42(33)44)34-16-7-10-21-38(34)45-39;1-3-12-27(13-4-1)29-24-30(28-14-5-2-6-15-28)26-31(25-29)43-36-18-8-9-19-37(36)44-40-33(17-11-20-38(40)43)34-22-23-35-32-16-7-10-21-39(32)45-42(35)41(34)44;1-3-12-27(13-4-1)29-24-30(28-14-5-2-6-15-28)26-31(25-29)43-35-18-8-9-19-36(35)44-41-32(17-11-20-37(41)43)33-22-23-39-40(42(33)44)34-16-7-10-21-38(34)45-39;1-3-12-27(13-4-1)29-24-30(28-14-5-2-6-15-28)26-31(25-29)43-36-18-8-9-19-37(36)44-40-33(17-11-20-38(40)43)34-22-23-35-32-16-7-10-21-39(32)45-42(35)41(34)44/h4*1-26H.

What are the key properties of 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene?

20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene has a molecular weight of 2330.87 g/mol, XLogP of 48.14, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(3,5-diphenylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene is sourced from PubChem (CID 157178128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).