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

C143H87N7O2S — CID 158135693

About 12-dibenzofuran-2-yl-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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-5,22-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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 158135693) has the molecular formula C143H87N7O2S and a molecular weight of 1967.38 g/mol. Its IUPAC name is 12-dibenzofuran-2-yl-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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-5,22-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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: 158135693
• Molecular Formula: C143H87N7O2S
• Molecular Weight: 1967.38 g/mol
• Exact Mass: 1965.66
• IUPAC Name: 12-dibenzofuran-2-yl-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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: c1ccc(-n2ccc3cc4c(-c5cccnc5)c(-c5ccc6oc7ccccc7c6c5)c5cc6c7ccccc7n(-c7ccccc7)c6cc5c4cc32)cc1.c1ccc(-n2ccc3cc4cc(-c5ccc6oc7ccccc7c6c5)c5cc6c7ccccc7n(-c7ccccc7)c6cc5c4cc32)cc1.c1ccc(-n2ccc3cc4cc(-c5cccc6c5sc5ccccc56)c5cc6c7ccccc7n(-c7ccccc7)c6cc5c4cc32)cc1
• InChI: InChI=1S/C51H31N3O.C46H28N2O.C46H28N2S/c1-3-13-35(14-4-1)53-25-23-32-26-43-39(29-46(32)53)40-30-47-41(37-17-7-9-19-45(37)54(47)36-15-5-2-6-16-36)28-44(40)50(51(43)34-12-11-24-52-31-34)33-21-22-49-42(27-33)38-18-8-10-20-48(38)55-49;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)38-26-40-34-15-7-9-17-42(34)48(33-13-5-2-6-14-33)44(40)28-39(38)37(31)27-43(30)47;1-3-12-31(13-4-1)47-23-22-29-24-30-25-38(36-19-11-18-35-34-17-8-10-21-45(34)49-46(35)36)39-26-41-33-16-7-9-20-42(33)48(32-14-5-2-6-15-32)44(41)28-40(39)37(30)27-43(29)47/h1-31H;2*1-28H
• InChIKey: FTHYFEBJWHREMQ-UHFFFAOYSA-N
• XLogP: 39.33
• TPSA: 68.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1967.38
LogP ≤ 5	39.33
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-dibenzofuran-2-yl-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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-5,22-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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 158135693) is 12-dibenzofuran-2-yl-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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-5,22-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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-5,22-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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 c1ccc(-n2ccc3cc4c(-c5cccnc5)c(-c5ccc6oc7ccccc7c6c5)c5cc6c7ccccc7n(-c7ccccc7)c6cc5c4cc32)cc1.c1ccc(-n2ccc3cc4cc(-c5ccc6oc7ccccc7c6c5)c5cc6c7ccccc7n(-c7ccccc7)c6cc5c4cc32)cc1.c1ccc(-n2ccc3cc4cc(-c5cccc6c5sc5ccccc56)c5cc6c7ccccc7n(-c7ccccc7)c6cc5c4cc32)cc1.

What is the InChIKey of 12-dibenzofuran-2-yl-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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 FTHYFEBJWHREMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O.C46H28N2O.C46H28N2S/c1-3-13-35(14-4-1)53-25-23-32-26-43-39(29-46(32)53)40-30-47-41(37-17-7-9-19-45(37)54(47)36-15-5-2-6-16-36)28-44(40)50(51(43)34-12-11-24-52-31-34)33-21-22-49-42(27-33)38-18-8-10-20-48(38)55-49;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)38-26-40-34-15-7-9-17-42(34)48(33-13-5-2-6-14-33)44(40)28-39(38)37(31)27-43(30)47;1-3-12-31(13-4-1)47-23-22-29-24-30-25-38(36-19-11-18-35-34-17-8-10-21-45(34)49-46(35)36)39-26-41-33-16-7-9-20-42(33)48(32-14-5-2-6-15-32)44(41)28-40(39)37(30)27-43(29)47/h1-31H;2*1-28H.

What are the key properties of 12-dibenzofuran-2-yl-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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-5,22-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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 1967.38 g/mol, XLogP of 39.33, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-dibenzofuran-2-yl-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-5,22-diphenyl-11-pyridin-3-yl-5,22-diazahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,6,8,11,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-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 158135693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).