24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

C69H40N4O4 — CID 155622889

About 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (PubChem CID 155622889) has the molecular formula C69H40N4O4 and a molecular weight of 989.10 g/mol. Its IUPAC name is 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

Molecular Properties

• Compound Name: 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• PubChem CID: 155622889
• Molecular Formula: C69H40N4O4
• Molecular Weight: 989.10 g/mol
• Exact Mass: 988.30
• IUPAC Name: 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
• SMILES: C=C/C=C\C=C\c1cc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2c3oc4c(ccc5oc6ccccc6c54)c3ccc21
• InChI: InChI=1S/C69H40N4O4/c1-2-3-4-6-19-41-36-44(69-71-67(42-28-30-47-45-20-10-14-25-56(45)75-60(47)38-42)70-68(72-69)43-29-31-48-46-21-11-15-26-57(46)76-61(48)39-43)37-53(40-17-7-5-8-18-40)64(41)73-54-24-13-9-22-51(54)62-55(73)34-32-49-50-33-35-59-63(66(50)77-65(49)62)52-23-12-16-27-58(52)74-59/h2-39H,1H2/b4-3-,19-6+
• InChIKey: DZEKAMNYKDCSQG-IRBPDOHVSA-N
• XLogP: 18.99
• TPSA: 96.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.10
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The IUPAC name of 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (CID 155622889) is 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

What is the SMILES notation for 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The canonical SMILES for 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is C=C/C=C\C=C\c1cc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2c3oc4c(ccc5oc6ccccc6c54)c3ccc21.

What is the InChIKey of 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

The InChIKey is DZEKAMNYKDCSQG-IRBPDOHVSA-N. The full InChI is InChI=1S/C69H40N4O4/c1-2-3-4-6-19-41-36-44(69-71-67(42-28-30-47-45-20-10-14-25-56(45)75-60(47)38-42)70-68(72-69)43-29-31-48-46-21-11-15-26-57(46)76-61(48)39-43)37-53(40-17-7-5-8-18-40)64(41)73-54-24-13-9-22-51(54)62-55(73)34-32-49-50-33-35-59-63(66(50)77-65(49)62)52-23-12-16-27-58(52)74-59/h2-39H,1H2/b4-3-,19-6+.

What are the key properties of 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?

24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene has a molecular weight of 989.10 g/mol, XLogP of 18.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 155622889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).