9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C64H37F3N6O — CID 155160002

About 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 155160002) has the molecular formula C64H37F3N6O and a molecular weight of 963.04 g/mol. Its IUPAC name is 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• PubChem CID: 155160002
• Molecular Formula: C64H37F3N6O
• Molecular Weight: 963.04 g/mol
• Exact Mass: 962.30
• IUPAC Name: 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• SMILES: FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3c(c4ccccc4n3-c3ccccc3)c3c(c4ccccc4n3-c3ccccc3)c21
• InChI: InChI=1S/C64H37F3N6O/c65-64(66,67)47-37-46(63-69-61(38-21-5-1-6-22-38)68-62(70-63)39-23-7-2-8-24-39)52-45-32-16-20-36-51(45)74-60(52)56(47)73-50-35-19-15-31-44(50)55-58-53(42-29-13-17-33-48(42)71(58)40-25-9-3-10-26-40)57-54(59(55)73)43-30-14-18-34-49(43)72(57)41-27-11-4-12-28-41/h1-37H
• InChIKey: OZZOPCPVRWWRNH-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 66.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.04
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The IUPAC name of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 155160002) is 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

What is the SMILES notation for 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The canonical SMILES for 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3c(c4ccccc4n3-c3ccccc3)c3c(c4ccccc4n3-c3ccccc3)c21.

What is the InChIKey of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The InChIKey is OZZOPCPVRWWRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H37F3N6O/c65-64(66,67)47-37-46(63-69-61(38-21-5-1-6-22-38)68-62(70-63)39-23-7-2-8-24-39)52-45-32-16-20-36-51(45)74-60(52)56(47)73-50-35-19-15-31-44(50)55-58-53(42-29-13-17-33-48(42)71(58)40-25-9-3-10-26-40)57-54(59(55)73)43-30-14-18-34-49(43)72(57)41-27-11-4-12-28-41/h1-37H.

What are the key properties of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 963.04 g/mol, XLogP of 17.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 155160002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).