12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline

C131H79N5OS4 — CID 157151859

About 12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline

12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline (PubChem CID 157151859) has the molecular formula C131H79N5OS4 and a molecular weight of 1867.37 g/mol. Its IUPAC name is 12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline.

Molecular Properties

• Compound Name: 12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline
• PubChem CID: 157151859
• Molecular Formula: C131H79N5OS4
• Molecular Weight: 1867.37 g/mol
• Exact Mass: 1865.52
• IUPAC Name: 12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline
• SMILES: c1ccc(-n2ccc3cc4c(cc(-c5ccc6oc7ccccc7c6c5)c5ccc6c7ccccc7sc6c54)cc32)cc1.c1ccc(-n2ccc3cc4c(cc(-c5cccc6c5sc5ccccc56)c5ccc6c7ccccc7sc6c54)cc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3c(-c4cccnc4)c4ccc5c6ccccc6sc5c4c4cc5ccn(-c6ccccc6)c5cc34)cc2)cc1
• InChI: InChI=1S/C51H33N3S.C40H23NOS.C40H23NS2/c1-4-14-37(15-5-1)53-30-28-35-31-44-45(32-46(35)53)48(34-22-24-40(25-23-34)54(38-16-6-2-7-17-38)39-18-8-3-9-19-39)49(36-13-12-29-52-33-36)43-27-26-42-41-20-10-11-21-47(41)55-51(42)50(43)44;1-2-8-27(9-3-1)41-19-18-25-21-33-26(23-35(25)41)22-32(24-14-17-37-34(20-24)28-10-4-6-12-36(28)42-37)30-15-16-31-29-11-5-7-13-38(29)43-40(31)39(30)33;1-2-9-26(10-3-1)41-20-19-24-21-33-25(23-35(24)41)22-34(31-14-8-13-30-27-11-4-6-15-36(27)42-39(30)31)29-17-18-32-28-12-5-7-16-37(28)43-40(32)38(29)33/h1-33H;2*1-23H
• InChIKey: ALIRUQYQKXPLHS-UHFFFAOYSA-N
• XLogP: 38.71
• TPSA: 44.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1867.37
LogP ≤ 5	38.71
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-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline?

The IUPAC name of 12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline (CID 157151859) is 12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline.

What is the SMILES notation for 12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline?

The canonical SMILES for 12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline is c1ccc(-n2ccc3cc4c(cc(-c5ccc6oc7ccccc7c6c5)c5ccc6c7ccccc7sc6c54)cc32)cc1.c1ccc(-n2ccc3cc4c(cc(-c5cccc6c5sc5ccccc56)c5ccc6c7ccccc7sc6c54)cc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3c(-c4cccnc4)c4ccc5c6ccccc6sc5c4c4cc5ccn(-c6ccccc6)c5cc34)cc2)cc1.

What is the InChIKey of 12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline?

The InChIKey is ALIRUQYQKXPLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3S.C40H23NOS.C40H23NS2/c1-4-14-37(15-5-1)53-30-28-35-31-44-45(32-46(35)53)48(34-22-24-40(25-23-34)54(38-16-6-2-7-17-38)39-18-8-3-9-19-39)49(36-13-12-29-52-33-36)43-27-26-42-41-20-10-11-21-47(41)55-51(42)50(43)44;1-2-8-27(9-3-1)41-19-18-25-21-33-26(23-35(25)41)22-32(24-14-17-37-34(20-24)28-10-4-6-12-36(28)42-37)30-15-16-31-29-11-5-7-13-38(29)43-40(31)39(30)33;1-2-9-26(10-3-1)41-20-19-24-21-33-25(23-35(24)41)22-34(31-14-8-13-30-27-11-4-6-15-36(27)42-39(30)31)29-17-18-32-28-12-5-7-16-37(28)43-40(32)38(29)33/h1-33H;2*1-23H.

What are the key properties of 12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline?

12-dibenzofuran-2-yl-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline has a molecular weight of 1867.37 g/mol, XLogP of 38.71, 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-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;12-dibenzothiophen-4-yl-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;N,N-diphenyl-4-(7-phenyl-12-pyridin-3-yl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,5,8,11,14,16(24),17,19,21-undecaen-11-yl)aniline is sourced from PubChem (CID 157151859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).