12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene

C120H78N6O2S2 — CID 157474585

About 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene

12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene (PubChem CID 157474585) has the molecular formula C120H78N6O2S2 and a molecular weight of 1700.12 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene.

Molecular Properties

• Compound Name: 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene
• PubChem CID: 157474585
• Molecular Formula: C120H78N6O2S2
• Molecular Weight: 1700.12 g/mol
• Exact Mass: 1698.56
• IUPAC Name: 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene
• SMILES: COc1ccc(-c2c(-c3ccc(-c4cccnc4)cc3)c3cc4c(ccn4-c4ccccc4)cc3c3cc4c(cc23)c2ccccc2n4-c2ccccc2)cc1.COc1ccc(-c2cc3cc4c(ccn4-c4ccccc4)cc3c3c2ccc2c4ccccc4sc23)cc1.c1ccc(-n2ccc3cc4c(cc(-c5cccnc5)c5ccc6c7ccccc7sc6c54)cc32)cc1
• InChI: InChI=1S/C52H35N3O.C35H23NOS.C33H20N2S/c1-56-41-24-22-36(23-25-41)51-46-30-45-42-16-8-9-17-48(42)55(40-14-6-3-7-15-40)50(45)31-44(46)43-29-37-26-28-54(39-12-4-2-5-13-39)49(37)32-47(43)52(51)35-20-18-34(19-21-35)38-11-10-27-53-33-38;1-37-26-13-11-22(12-14-26)30-20-24-21-32-23(17-18-36(32)25-7-3-2-4-8-25)19-31(24)34-28(30)15-16-29-27-9-5-6-10-33(27)38-35(29)34;1-2-8-24(9-3-1)35-16-14-21-17-29-23(19-30(21)35)18-28(22-7-6-15-34-20-22)26-12-13-27-25-10-4-5-11-31(25)36-33(27)32(26)29/h2-33H,1H3;2-21H,1H3;1-20H
• InChIKey: BVLAAGSGBFVGRP-UHFFFAOYSA-N
• XLogP: 32.79
• TPSA: 63.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1700.12
LogP ≤ 5	32.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene?

The IUPAC name of 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene (CID 157474585) is 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene.

What is the SMILES notation for 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene?

The canonical SMILES for 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene is COc1ccc(-c2c(-c3ccc(-c4cccnc4)cc3)c3cc4c(ccn4-c4ccccc4)cc3c3cc4c(cc23)c2ccccc2n4-c2ccccc2)cc1.COc1ccc(-c2cc3cc4c(ccn4-c4ccccc4)cc3c3c2ccc2c4ccccc4sc23)cc1.c1ccc(-n2ccc3cc4c(cc(-c5cccnc5)c5ccc6c7ccccc7sc6c54)cc32)cc1.

What is the InChIKey of 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene?

The InChIKey is BVLAAGSGBFVGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3O.C35H23NOS.C33H20N2S/c1-56-41-24-22-36(23-25-41)51-46-30-45-42-16-8-9-17-48(42)55(40-14-6-3-7-15-40)50(45)31-44(46)43-29-37-26-28-54(39-12-4-2-5-13-39)49(37)32-47(43)52(51)35-20-18-34(19-21-35)38-11-10-27-53-33-38;1-37-26-13-11-22(12-14-26)30-20-24-21-32-23(17-18-36(32)25-7-3-2-4-8-25)19-31(24)34-28(30)15-16-29-27-9-5-6-10-33(27)38-35(29)34;1-2-8-24(9-3-1)35-16-14-21-17-29-23(19-30(21)35)18-28(22-7-6-15-34-20-22)26-12-13-27-25-10-4-5-11-31(25)36-33(27)32(26)29/h2-33H,1H3;2-21H,1H3;1-20H.

What are the key properties of 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene?

12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene has a molecular weight of 1700.12 g/mol, XLogP of 32.79, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-methoxyphenyl)-7,22-diphenyl-11-(4-pyridin-3-ylphenyl)-7,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 157474585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).