27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

C126H74N4O2 — CID 159753783

About 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (PubChem CID 159753783) has the molecular formula C126H74N4O2 and a molecular weight of 1676.00 g/mol. Its IUPAC name is 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
• PubChem CID: 159753783
• Molecular Formula: C126H74N4O2
• Molecular Weight: 1676.00 g/mol
• Exact Mass: 1674.58
• IUPAC Name: 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
• SMILES: c1cc(-c2cccc3oc4ccccc4c23)cc(-n2c3cccc4c3c3c5c(cccc5c5ccccc5c32)-c2ccccc2-4)c1.c1ccc(-c2ccc3c4c2-c2ccccc2-c2cccc5ccc(c4c25)n3-c2cccc(-c3cccc4oc5ccccc5c34)c2)cc1.c1ccc(-c2cccc(-n3c4cccc5c6ccccc6n6c7ccccc7c7ccc3c(c54)c76)c2)cc1
• InChI: InChI=1S/C46H27NO.C44H25NO.C36H22N2/c1-2-11-28(12-3-1)33-24-26-39-46-44(33)36-17-5-4-16-34(36)35-20-9-13-29-23-25-38(45(46)42(29)35)47(39)31-15-8-14-30(27-31)32-19-10-22-41-43(32)37-18-6-7-21-40(37)48-41;1-2-14-30-29(13-1)32-19-8-20-33-31-15-3-4-16-35(31)44-43(41(32)33)42-34(30)21-9-22-37(42)45(44)27-12-7-11-26(25-27)28-18-10-24-39-40(28)36-17-5-6-23-38(36)46-39;1-2-10-23(11-3-1)24-12-8-13-25(22-24)37-32-19-9-16-28-26-14-4-6-17-30(26)38-31-18-7-5-15-27(31)29-20-21-33(37)35(34(28)32)36(29)38/h1-27H;1-25H;1-22H
• InChIKey: NDZJSRGAJQGBPB-UHFFFAOYSA-N
• XLogP: 34.72
• TPSA: 45.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1676.00
LogP ≤ 5	34.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The IUPAC name of 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (CID 159753783) is 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is c1cc(-c2cccc3oc4ccccc4c23)cc(-n2c3cccc4c3c3c5c(cccc5c5ccccc5c32)-c2ccccc2-4)c1.c1ccc(-c2ccc3c4c2-c2ccccc2-c2cccc5ccc(c4c25)n3-c2cccc(-c3cccc4oc5ccccc5c34)c2)cc1.c1ccc(-c2cccc(-n3c4cccc5c6ccccc6n6c7ccccc7c7ccc3c(c54)c76)c2)cc1.

What is the InChIKey of 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The InChIKey is NDZJSRGAJQGBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27NO.C44H25NO.C36H22N2/c1-2-11-28(12-3-1)33-24-26-39-46-44(33)36-17-5-4-16-34(36)35-20-9-13-29-23-25-38(45(46)42(29)35)47(39)31-15-8-14-30(27-31)32-19-10-22-41-43(32)37-18-6-7-21-40(37)48-41;1-2-14-30-29(13-1)32-19-8-20-33-31-15-3-4-16-35(31)44-43(41(32)33)42-34(30)21-9-22-37(42)45(44)27-12-7-11-26(25-27)28-18-10-24-39-40(28)36-17-5-6-23-38(36)46-39;1-2-10-23(11-3-1)24-12-8-13-25(22-24)37-32-19-9-16-28-26-14-4-6-17-30(26)38-31-18-7-5-15-27(31)29-20-21-33(37)35(34(28)32)36(29)38/h1-27H;1-25H;1-22H.

What are the key properties of 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene has a molecular weight of 1676.00 g/mol, XLogP of 34.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(3-dibenzofuran-1-ylphenyl)-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene;23-(3-dibenzofuran-1-ylphenyl)-6-phenyl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene;26-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 159753783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).