9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]

C59H33F3N4O — CID 155158586

IUPAC9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3c(ccc21)C1(c2ccccc2-c2ccccc21)c1ccccc1-3
InChIInChI=1S/C59H33F3N4O/c60-59(61,62)46-33-41(57-64-55(34-17-3-1-4-18-34)63-56(65-57)35-19-5-2-6-20-35)50-40-25-11-16-30-49(40)67-54(50)53(46)66-47-29-15-10-24-39(47)52-48(66)32-31-45-51(52)38-23-9-14-28-44(38)58(45)42-26-12-7-21-36(42)37-22-8-13-27-43(37)58/h1-33H
InChIKeyINRHPONYUSBWNE-UHFFFAOYSA-N
MW870.93 g/mol
LogP15.23
Rot. Bonds4

About 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]

9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] (PubChem CID 155158586) has the molecular formula C59H33F3N4O and a molecular weight of 870.93 g/mol. Its IUPAC name is 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene].

Molecular Properties

Compound Name9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]
PubChem CID155158586
Molecular FormulaC59H33F3N4O
Molecular Weight870.93 g/mol
Exact Mass870.26
IUPAC Name9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3c(ccc21)C1(c2ccccc2-c2ccccc21)c1ccccc1-3
InChIInChI=1S/C59H33F3N4O/c60-59(61,62)46-33-41(57-64-55(34-17-3-1-4-18-34)63-56(65-57)35-19-5-2-6-20-35)50-40-25-11-16-30-49(40)67-54(50)53(46)66-47-29-15-10-24-39(47)52-48(66)32-31-45-51(52)38-23-9-14-28-44(38)58(45)42-26-12-7-21-36(42)37-22-8-13-27-43(37)58/h1-33H
InChIKeyINRHPONYUSBWNE-UHFFFAOYSA-N
XLogP15.23
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.93
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] with MolForge

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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]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]?
The IUPAC name of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] (CID 155158586) is 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene].
What is the SMILES notation for 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]?
The canonical SMILES for 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] is FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3c(ccc21)C1(c2ccccc2-c2ccccc21)c1ccccc1-3.
What is the InChIKey of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]?
The InChIKey is INRHPONYUSBWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H33F3N4O/c60-59(61,62)46-33-41(57-64-55(34-17-3-1-4-18-34)63-56(65-57)35-19-5-2-6-20-35)50-40-25-11-16-30-49(40)67-54(50)53(46)66-47-29-15-10-24-39(47)52-48(66)32-31-45-51(52)38-23-9-14-28-44(38)58(45)42-26-12-7-21-36(42)37-22-8-13-27-43(37)58/h1-33H.
What are the key properties of 9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]?
9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] has a molecular weight of 870.93 g/mol, XLogP of 15.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] is sourced from PubChem (CID 155158586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).