12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

C64H43N5O — CID 166949544

About 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (PubChem CID 166949544) has the molecular formula C64H43N5O and a molecular weight of 898.08 g/mol. Its IUPAC name is 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.

Molecular Properties

• Compound Name: 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
• PubChem CID: 166949544
• Molecular Formula: C64H43N5O
• Molecular Weight: 898.08 g/mol
• Exact Mass: 897.35
• IUPAC Name: 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
• SMILES: C=C/C=C\C=C(/C)c1ccccc1-n1c2ccccc2c2ccc3c4ccc5c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)nc(-c8cccc(-c9ccccc9)c8)n7)cc6)c5c4oc3c21
• InChI: InChI=1S/C64H43N5O/c1-3-4-7-19-41(2)48-26-12-15-29-55(48)69-57-31-17-14-28-50(57)52-37-39-54-53-38-36-51-49-27-13-16-30-56(49)68(58(51)60(53)70-61(54)59(52)69)47-34-32-44(33-35-47)63-65-62(43-22-10-6-11-23-43)66-64(67-63)46-25-18-24-45(40-46)42-20-8-5-9-21-42/h3-40H,1H2,2H3/b7-4-,41-19+
• InChIKey: XJVWAZDWNKFMGD-ULXBCDAMSA-N
• XLogP: 16.78
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.08
LogP ≤ 5	16.78
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 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The IUPAC name of 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (CID 166949544) is 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.

What is the SMILES notation for 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The canonical SMILES for 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is C=C/C=C\C=C(/C)c1ccccc1-n1c2ccccc2c2ccc3c4ccc5c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)nc(-c8cccc(-c9ccccc9)c8)n7)cc6)c5c4oc3c21.

What is the InChIKey of 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

The InChIKey is XJVWAZDWNKFMGD-ULXBCDAMSA-N. The full InChI is InChI=1S/C64H43N5O/c1-3-4-7-19-41(2)48-26-12-15-29-55(48)69-57-31-17-14-28-50(57)52-37-39-54-53-38-36-51-49-27-13-16-30-56(49)68(58(51)60(53)70-61(54)59(52)69)47-34-32-44(33-35-47)63-65-62(43-22-10-6-11-23-43)66-64(67-63)46-25-18-24-45(40-46)42-20-8-5-9-21-42/h3-40H,1H2,2H3/b7-4-,41-19+.

What are the key properties of 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?

12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene has a molecular weight of 898.08 g/mol, XLogP of 16.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 166949544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).