3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

C108H63N3OS3 — CID 160599640

About 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (PubChem CID 160599640) has the molecular formula C108H63N3OS3 and a molecular weight of 1514.91 g/mol. Its IUPAC name is 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.

Molecular Properties

• Compound Name: 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
• PubChem CID: 160599640
• Molecular Formula: C108H63N3OS3
• Molecular Weight: 1514.91 g/mol
• Exact Mass: 1513.41
• IUPAC Name: 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4c5ccccc5c5c(ccc6sc7ccccc7c65)c43)cc2)cc1.c1ccc(-n2c3ccccc3c3c4ccccc4c4c(ccc5sc6ccccc6c54)c32)cc1.c1ccc2c(c1)oc1cc(-n3c4ccccc4c4c5ccccc5c5c(ccc6sc7ccccc7c65)c43)ccc12
• InChI: InChI=1S/C38H21NOS.C38H23NS.C32H19NS/c1-2-11-26-25(10-1)35-29(19-20-34-37(35)28-13-5-8-16-33(28)41-34)38-36(26)27-12-3-6-14-30(27)39(38)22-17-18-24-23-9-4-7-15-31(23)40-32(24)21-22;1-2-10-24(11-3-1)25-18-20-26(21-19-25)39-32-16-8-6-14-29(32)36-28-13-5-4-12-27(28)35-31(38(36)39)22-23-34-37(35)30-15-7-9-17-33(30)40-34;1-2-10-20(11-3-1)33-26-16-8-6-14-23(26)30-22-13-5-4-12-21(22)29-25(32(30)33)18-19-28-31(29)24-15-7-9-17-27(24)34-28/h1-21H;1-23H;1-19H
• InChIKey: RECGYMXJZFYUQM-UHFFFAOYSA-N
• XLogP: 31.94
• TPSA: 27.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1514.91
LogP ≤ 5	31.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

The IUPAC name of 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (CID 160599640) is 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.

What is the SMILES notation for 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

The canonical SMILES for 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5ccccc5c5c(ccc6sc7ccccc7c65)c43)cc2)cc1.c1ccc(-n2c3ccccc3c3c4ccccc4c4c(ccc5sc6ccccc6c54)c32)cc1.c1ccc2c(c1)oc1cc(-n3c4ccccc4c4c5ccccc5c5c(ccc6sc7ccccc7c65)c43)ccc12.

What is the InChIKey of 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

The InChIKey is RECGYMXJZFYUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21NOS.C38H23NS.C32H19NS/c1-2-11-26-25(10-1)35-29(19-20-34-37(35)28-13-5-8-16-33(28)41-34)38-36(26)27-12-3-6-14-30(27)39(38)22-17-18-24-23-9-4-7-15-31(23)40-32(24)21-22;1-2-10-24(11-3-1)25-18-20-26(21-19-25)39-32-16-8-6-14-29(32)36-28-13-5-4-12-27(28)35-31(38(36)39)22-23-34-37(35)30-15-7-9-17-33(30)40-34;1-2-10-20(11-3-1)33-26-16-8-6-14-23(26)30-22-13-5-4-12-21(22)29-25(32(30)33)18-19-28-31(29)24-15-7-9-17-27(24)34-28/h1-21H;1-23H;1-19H.

What are the key properties of 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene has a molecular weight of 1514.91 g/mol, XLogP of 31.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzofuran-3-yl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-(4-phenylphenyl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene;3-phenyl-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 160599640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).