17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene

C49H33N5 — CID 166959098

About 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene

17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene (PubChem CID 166959098) has the molecular formula C49H33N5 and a molecular weight of 691.84 g/mol. Its IUPAC name is 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene.

Molecular Properties

• Compound Name: 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene
• PubChem CID: 166959098
• Molecular Formula: C49H33N5
• Molecular Weight: 691.84 g/mol
• Exact Mass: 691.27
• IUPAC Name: 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene
• SMILES: C=C/C=C\c1c(C)ccc2c1c1c3c(ccc1n2-c1cccnc1)c1ccccc1c1cc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)ccc13
• InChI: InChI=1S/C49H33N5/c1-3-4-19-36-31(2)22-26-42-45(36)46-43(54(42)35-18-13-28-50-30-35)27-25-39-37-20-11-12-21-38(37)41-29-34(23-24-40(41)44(39)46)49-52-47(32-14-7-5-8-15-32)51-48(53-49)33-16-9-6-10-17-33/h3-30H,1H2,2H3/b19-4-
• InChIKey: UEHIEBJVOFIAML-PVOVUMCXSA-N
• XLogP: 12.33
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.84
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene?

The IUPAC name of 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene (CID 166959098) is 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene.

What is the SMILES notation for 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene?

The canonical SMILES for 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene is C=C/C=C\c1c(C)ccc2c1c1c3c(ccc1n2-c1cccnc1)c1ccccc1c1cc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)ccc13.

What is the InChIKey of 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene?

The InChIKey is UEHIEBJVOFIAML-PVOVUMCXSA-N. The full InChI is InChI=1S/C49H33N5/c1-3-4-19-36-31(2)22-26-42-45(36)46-43(54(42)35-18-13-28-50-30-35)27-25-39-37-20-11-12-21-38(37)41-29-34(23-24-40(41)44(39)46)49-52-47(32-14-7-5-8-15-32)51-48(53-49)33-16-9-6-10-17-33/h3-30H,1H2,2H3/b19-4-.

What are the key properties of 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene?

17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene has a molecular weight of 691.84 g/mol, XLogP of 12.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene is sourced from PubChem (CID 166959098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).