12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene

C178H113N9O2S — CID 157159270

About 12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene

12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene (PubChem CID 157159270) has the molecular formula C178H113N9O2S and a molecular weight of 2441.99 g/mol. Its IUPAC name is 12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene
• PubChem CID: 157159270
• Molecular Formula: C178H113N9O2S
• Molecular Weight: 2441.99 g/mol
• Exact Mass: 2439.87
• IUPAC Name: 12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene
• SMILES: COc1ccc(-c2cc3cc4ccn(-c5ccccc5)c4cc3c3cc4c(cc23)c2ccccc2n4-c2ccccc2)cc1.c1ccc(-c2c(-c3cccc4c3sc3ccccc34)c3cc4c(cc3c3cc5c(ccn5-c5ccccc5)cc23)c2ccccc2n4-c2ccccc2)cc1.c1ccc(-n2ccc3cc4cc(-c5ccc6oc7ccccc7c6c5)c5cc6c(cc5c4cc32)c2ccccc2n6-c2ccccc2)cc1.c1ccc(-n2ccc3cc4cc(-c5cccnc5)c5cc6c7ccccc7n(-c7ccccc7)c6cc5c4cc32)cc1
• InChI: InChI=1S/C52H32N2S.C46H28N2O.C41H28N2O.C39H25N3/c1-4-15-33(16-5-1)50-44-29-34-27-28-53(35-17-6-2-7-18-35)47(34)31-42(44)41-30-43-37-21-10-12-25-46(37)54(36-19-8-3-9-20-36)48(43)32-45(41)51(50)40-24-14-23-39-38-22-11-13-26-49(38)55-52(39)40;1-3-11-32(12-4-1)47-22-21-30-23-31-25-36(29-19-20-46-41(24-29)35-16-8-10-18-45(35)49-46)39-28-44-40(26-38(39)37(31)27-43(30)47)34-15-7-9-17-42(34)48(44)33-13-5-2-6-14-33;1-44-32-18-16-27(17-19-32)34-23-29-22-28-20-21-42(30-10-4-2-5-11-30)40(28)25-35(29)37-26-41-38(24-36(34)37)33-14-8-9-15-39(33)43(41)31-12-6-3-7-13-31;1-3-11-29(12-4-1)41-19-17-26-20-28-21-32(27-10-9-18-40-25-27)34-22-36-31-15-7-8-16-37(31)42(30-13-5-2-6-14-30)39(36)24-35(34)33(28)23-38(26)41/h1-32H;1-28H;2-26H,1H3;1-25H
• InChIKey: AMEIGULCTQEJFR-UHFFFAOYSA-N
• XLogP: 48.14
• TPSA: 74.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2441.99
LogP ≤ 5	48.14
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-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene?

The IUPAC name of 12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene (CID 157159270) is 12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene.

What is the SMILES notation for 12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene?

The canonical SMILES for 12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene is COc1ccc(-c2cc3cc4ccn(-c5ccccc5)c4cc3c3cc4c(cc23)c2ccccc2n4-c2ccccc2)cc1.c1ccc(-c2c(-c3cccc4c3sc3ccccc34)c3cc4c(cc3c3cc5c(ccn5-c5ccccc5)cc23)c2ccccc2n4-c2ccccc2)cc1.c1ccc(-n2ccc3cc4cc(-c5ccc6oc7ccccc7c6c5)c5cc6c(cc5c4cc32)c2ccccc2n6-c2ccccc2)cc1.c1ccc(-n2ccc3cc4cc(-c5cccnc5)c5cc6c7ccccc7n(-c7ccccc7)c6cc5c4cc32)cc1.

What is the InChIKey of 12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene?

The InChIKey is AMEIGULCTQEJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S.C46H28N2O.C41H28N2O.C39H25N3/c1-4-15-33(16-5-1)50-44-29-34-27-28-53(35-17-6-2-7-18-35)47(34)31-42(44)41-30-43-37-21-10-12-25-46(37)54(36-19-8-3-9-20-36)48(43)32-45(41)51(50)40-24-14-23-39-38-22-11-13-26-49(38)55-52(39)40;1-3-11-32(12-4-1)47-22-21-30-23-31-25-36(29-19-20-46-41(24-29)35-16-8-10-18-45(35)49-46)39-28-44-40(26-38(39)37(31)27-43(30)47)34-15-7-9-17-42(34)48(44)33-13-5-2-6-14-33;1-44-32-18-16-27(17-19-32)34-23-29-22-28-20-21-42(30-10-4-2-5-11-30)40(28)25-35(29)37-26-41-38(24-36(34)37)33-14-8-9-15-39(33)43(41)31-12-6-3-7-13-31;1-3-11-29(12-4-1)41-19-17-26-20-28-21-32(27-10-9-18-40-25-27)34-22-36-31-15-7-8-16-37(31)42(30-13-5-2-6-14-30)39(36)24-35(34)33(28)23-38(26)41/h1-32H;1-28H;2-26H,1H3;1-25H.

What are the key properties of 12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene?

12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene has a molecular weight of 2441.99 g/mol, XLogP of 48.14, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-dibenzofuran-2-yl-5,16-diphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1,3,6,8,10,12,14,17,19,21,23-undecaene;12-dibenzothiophen-4-yl-5,11,16-triphenyl-5,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-1(13),2(10),3,6,8,11,14,17,19,21,23-undecaene;5,22-diphenyl-12-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene;12-(4-methoxyphenyl)-5,22-diphenyl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene is sourced from PubChem (CID 157159270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).