12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene

C179H111N5O5S2 — CID 157136524

About 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene

12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene (PubChem CID 157136524) has the molecular formula C179H111N5O5S2 and a molecular weight of 2476.02 g/mol. Its IUPAC name is 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene
• PubChem CID: 157136524
• Molecular Formula: C179H111N5O5S2
• Molecular Weight: 2476.02 g/mol
• Exact Mass: 2473.80
• IUPAC Name: 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene
• SMILES: COc1ccc(-c2cc3cc4sccc4cc3c3cc4c5ccccc5n(-c5ccccc5)c4cc23)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cc5c(cc4c4cc6ccn(-c7ccccc7)c6cc34)oc3ccccc35)c2)cc1.c1ccc(-n2ccc3cc4c(cc(-c5ccc6oc7ccccc7c6c5)c5cc6c(cc54)oc4ccccc46)cc32)cc1.c1ccc(-n2ccc3cc4c(cc(-c5cccc6c5sc5ccccc56)c5cc6c(cc54)oc4ccccc46)cc32)cc1
• InChI: InChI=1S/C64H42N2O.C40H23NO2.C40H23NOS.C35H23NOS/c1-6-18-43(19-7-1)47-36-48(44-20-8-2-9-21-44)38-49(37-47)64-59-41-60-46(34-35-65(60)50-22-10-3-11-23-50)39-55(59)56-42-62-57(54-28-16-17-29-61(54)67-62)40-58(56)63(64)45-30-32-53(33-31-45)66(51-24-12-4-13-25-51)52-26-14-5-15-27-52;1-2-8-27(9-3-1)41-17-16-25-19-31-26(21-36(25)41)20-30(24-14-15-39-34(18-24)28-10-4-6-12-37(28)42-39)32-22-35-29-11-5-7-13-38(29)43-40(35)23-33(31)32;1-2-9-26(10-3-1)41-18-17-24-19-31-25(21-36(24)41)20-32(30-14-8-13-29-28-12-5-7-16-39(28)43-40(29)30)33-22-35-27-11-4-6-15-37(27)42-38(35)23-34(31)33;1-37-26-13-11-22(12-14-26)28-18-24-19-35-23(15-16-38-35)17-29(24)30-20-32-27-9-5-6-10-33(27)36(34(32)21-31(28)30)25-7-3-2-4-8-25/h1-42H;2*1-23H;2-21H,1H3
• InChIKey: AJRLOERTKRWSLC-UHFFFAOYSA-N
• XLogP: 51.23
• TPSA: 84.75 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2476.02
LogP ≤ 5	51.23
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 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene?

The IUPAC name of 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene (CID 157136524) is 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene.

What is the SMILES notation for 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene?

The canonical SMILES for 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene is COc1ccc(-c2cc3cc4sccc4cc3c3cc4c5ccccc5n(-c5ccccc5)c4cc23)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cc5c(cc4c4cc6ccn(-c7ccccc7)c6cc34)oc3ccccc35)c2)cc1.c1ccc(-n2ccc3cc4c(cc(-c5ccc6oc7ccccc7c6c5)c5cc6c(cc54)oc4ccccc46)cc32)cc1.c1ccc(-n2ccc3cc4c(cc(-c5cccc6c5sc5ccccc56)c5cc6c(cc54)oc4ccccc46)cc32)cc1.

What is the InChIKey of 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene?

The InChIKey is AJRLOERTKRWSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2O.C40H23NO2.C40H23NOS.C35H23NOS/c1-6-18-43(19-7-1)47-36-48(44-20-8-2-9-21-44)38-49(37-47)64-59-41-60-46(34-35-65(60)50-22-10-3-11-23-50)39-55(59)56-42-62-57(54-28-16-17-29-61(54)67-62)40-58(56)63(64)45-30-32-53(33-31-45)66(51-24-12-4-13-25-51)52-26-14-5-15-27-52;1-2-8-27(9-3-1)41-17-16-25-19-31-26(21-36(25)41)20-30(24-14-15-39-34(18-24)28-10-4-6-12-37(28)42-39)32-22-35-29-11-5-7-13-38(29)43-40(35)23-33(31)32;1-2-9-26(10-3-1)41-18-17-24-19-31-25(21-36(24)41)20-32(30-14-8-13-29-28-12-5-7-16-39(28)43-40(29)30)33-22-35-27-11-4-6-15-37(27)42-38(35)23-34(31)33;1-37-26-13-11-22(12-14-26)28-18-24-19-35-23(15-16-38-35)17-29(24)30-20-32-27-9-5-6-10-33(27)36(34(32)21-31(28)30)25-7-3-2-4-8-25/h1-42H;2*1-23H;2-21H,1H3.

What are the key properties of 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene?

12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene has a molecular weight of 2476.02 g/mol, XLogP of 51.23, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-dibenzofuran-2-yl-7-phenyl-22-oxa-7-azahexacyclo[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-dibenzothiophen-4-yl-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-[11-(3,5-diphenylphenyl)-7-phenyl-22-oxa-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl]-N,N-diphenylaniline;12-(4-methoxyphenyl)-16-phenyl-7-thia-16-azahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,5,8,10,12,14,17,19,21,23-undecaene is sourced from PubChem (CID 157136524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).