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

C46H25F3N4OS — CID 155159487

IUPAC14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2oc3ccccc3c2c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C46H25F3N4OS/c47-46(48,49)32-25-31(45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27)42-40(29-18-8-11-21-35(29)54-42)41(32)53-33-20-10-7-17-28(33)38-34(53)23-24-37-39(38)30-19-9-12-22-36(30)55-37/h1-25H
InChIKeyBPFHFZKYPDJGNX-UHFFFAOYSA-N
MW738.79 g/mol
LogP13.26
Rot. Bonds4

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

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 155159487) has the molecular formula C46H25F3N4OS and a molecular weight of 738.79 g/mol. Its IUPAC name is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID155159487
Molecular FormulaC46H25F3N4OS
Molecular Weight738.79 g/mol
Exact Mass738.17
IUPAC Name14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2oc3ccccc3c2c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C46H25F3N4OS/c47-46(48,49)32-25-31(45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27)42-40(29-18-8-11-21-35(29)54-42)41(32)53-33-20-10-7-17-28(33)38-34(53)23-24-37-39(38)30-19-9-12-22-36(30)55-37/h1-25H
InChIKeyBPFHFZKYPDJGNX-UHFFFAOYSA-N
XLogP13.26
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 155159487) is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2oc3ccccc3c2c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13.
What is the InChIKey of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is BPFHFZKYPDJGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25F3N4OS/c47-46(48,49)32-25-31(45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27)42-40(29-18-8-11-21-35(29)54-42)41(32)53-33-20-10-7-17-28(33)38-34(53)23-24-37-39(38)30-19-9-12-22-36(30)55-37/h1-25H.
What are the key properties of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 738.79 g/mol, XLogP of 13.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 155159487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).