18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene]

C71H40F3N5O — CID 155160003

About 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene]

18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene] (PubChem CID 155160003) has the molecular formula C71H40F3N5O and a molecular weight of 1036.13 g/mol. Its IUPAC name is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene].

Molecular Properties

• Compound Name: 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene]
• PubChem CID: 155160003
• Molecular Formula: C71H40F3N5O
• Molecular Weight: 1036.13 g/mol
• Exact Mass: 1035.32
• IUPAC Name: 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene]
• SMILES: FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2oc3ccccc3c2c1-n1c2ccccc2c2c1c1c(c3c4ccccc4n(-c4ccccc4)c32)C2(c3ccccc3-c3ccccc32)c2ccccc2-1
• InChI: InChI=1S/C71H40F3N5O/c72-71(73,74)54-40-50(69-76-67(41-22-4-1-5-23-41)75-68(77-69)42-24-6-2-7-25-42)66-61(49-33-15-21-39-57(49)80-66)63(54)79-56-38-20-14-32-48(56)60-64-59(47-31-13-19-37-55(47)78(64)43-26-8-3-9-27-43)62-58(65(60)79)46-30-12-18-36-53(46)70(62)51-34-16-10-28-44(51)45-29-11-17-35-52(45)70/h1-40H
• InChIKey: KBKWGBSBTHNPGZ-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.13
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene]?

The IUPAC name of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene] (CID 155160003) is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene].

What is the SMILES notation for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene]?

The canonical SMILES for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene] is FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2oc3ccccc3c2c1-n1c2ccccc2c2c1c1c(c3c4ccccc4n(-c4ccccc4)c32)C2(c3ccccc3-c3ccccc32)c2ccccc2-1.

What is the InChIKey of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene]?

The InChIKey is KBKWGBSBTHNPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H40F3N5O/c72-71(73,74)54-40-50(69-76-67(41-22-4-1-5-23-41)75-68(77-69)42-24-6-2-7-25-42)66-61(49-33-15-21-39-57(49)80-66)63(54)79-56-38-20-14-32-48(56)60-64-59(47-31-13-19-37-55(47)78(64)43-26-8-3-9-27-43)62-58(65(60)79)46-30-12-18-36-53(46)70(62)51-34-16-10-28-44(51)45-29-11-17-35-52(45)70/h1-40H.

What are the key properties of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene]?

18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene] has a molecular weight of 1036.13 g/mol, XLogP of 18.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-phenylspiro[9,18-diazaheptacyclo[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-27,9'-fluorene] is sourced from PubChem (CID 155160003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).