24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene

C63H41N5O — CID 167401223

About 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene

24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene (PubChem CID 167401223) has the molecular formula C63H41N5O and a molecular weight of 884.06 g/mol. Its IUPAC name is 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene.

Molecular Properties

• Compound Name: 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
• PubChem CID: 167401223
• Molecular Formula: C63H41N5O
• Molecular Weight: 884.06 g/mol
• Exact Mass: 883.33
• IUPAC Name: 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
• SMILES: C=C/C=C\C=C\c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2c3oc4cc5c(cc4c3ccc21)c1ccccc1n5-c1ccccc1
• InChI: InChI=1S/C63H41N5O/c1-2-3-4-9-28-44-37-45(63-65-61(42-24-12-6-13-25-42)64-62(66-63)43-26-14-7-15-27-43)38-50(41-22-10-5-11-23-41)59(44)68-54-34-21-19-32-49(54)58-55(68)36-35-48-52-39-51-47-31-18-20-33-53(47)67(46-29-16-8-17-30-46)56(51)40-57(52)69-60(48)58/h2-40H,1H2/b4-3-,28-9+
• InChIKey: CIMYFBTZNDTCHQ-YCTFTKTQSA-N
• XLogP: 16.39
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.06
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?

The IUPAC name of 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene (CID 167401223) is 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene.

What is the SMILES notation for 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?

The canonical SMILES for 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene is C=C/C=C\C=C\c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2c3oc4cc5c(cc4c3ccc21)c1ccccc1n5-c1ccccc1.

What is the InChIKey of 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?

The InChIKey is CIMYFBTZNDTCHQ-YCTFTKTQSA-N. The full InChI is InChI=1S/C63H41N5O/c1-2-3-4-9-28-44-37-45(63-65-61(42-24-12-6-13-25-42)64-62(66-63)43-26-14-7-15-27-43)38-50(41-22-10-5-11-23-41)59(44)68-54-34-21-19-32-49(54)58-55(68)36-35-48-52-39-51-47-31-18-20-33-53(47)67(46-29-16-8-17-30-46)56(51)40-57(52)69-60(48)58/h2-40H,1H2/b4-3-,28-9+.

What are the key properties of 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?

24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene has a molecular weight of 884.06 g/mol, XLogP of 16.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 167401223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).